4-(2-hydroxyethoxy)-N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[2-[6-(6-isocyano-3H-inden-1-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide

C86H85N7O20S2 — CID 157082875

IUPAC4-(2-hydroxyethoxy)-N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[2-[6-(6-isocyano-3H-inden-1-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC(CCO)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)ccc1OCCO.COc1cc(C(=O)N[C@@H](CCO)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)ccc1OCCO.[C-]#[N+]c1ccc2c(c1)C(c1nc(C(=O)CNC(=O)c3ccc(OCCO)c(OC)c3)ccc1OC)=CC2
InChIInChI=1S/2C29H30N2O7S.C28H25N3O6/c2*1-17-5-4-6-19-20(16-39-28(17)19)26-24(36-2)10-8-21(30-26)27(34)22(11-12-32)31-29(35)18-7-9-23(38-14-13-33)25(15-18)37-3;1-29-19-7-4-17-5-8-20(21(17)15-19)27-25(35-2)11-9-22(31-27)23(33)16-30-28(34)18-6-10-24(37-13-12-32)26(14-18)36-3/h2*4-10,15-16,22,32-33H,11-14H2,1-3H3,(H,31,35);4,6-11,14-15,32H,5,12-13,16H2,2-3H3,(H,30,34)/t22-;;/m0../s1
InChIKeyADTHASZVDVGBKN-IKXQUJFKSA-N
MW1600.79 g/mol
LogP11.67
Rot. Bonds34

About 4-(2-hydroxyethoxy)-N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[2-[6-(6-isocyano-3H-inden-1-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide

4-(2-hydroxyethoxy)-N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[2-[6-(6-isocyano-3H-inden-1-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide (PubChem CID 157082875) has the molecular formula C86H85N7O20S2 and a molecular weight of 1600.79 g/mol. Its IUPAC name is 4-(2-hydroxyethoxy)-N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[2-[6-(6-isocyano-3H-inden-1-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-(2-hydroxyethoxy)-N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[2-[6-(6-isocyano-3H-inden-1-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide
PubChem CID157082875
Molecular FormulaC86H85N7O20S2
Molecular Weight1600.79 g/mol
Exact Mass1599.53
IUPAC Name4-(2-hydroxyethoxy)-N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[2-[6-(6-isocyano-3H-inden-1-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC(CCO)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)ccc1OCCO.COc1cc(C(=O)N[C@@H](CCO)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)ccc1OCCO.[C-]#[N+]c1ccc2c(c1)C(c1nc(C(=O)CNC(=O)c3ccc(OCCO)c(OC)c3)ccc1OC)=CC2
InChIInChI=1S/2C29H30N2O7S.C28H25N3O6/c2*1-17-5-4-6-19-20(16-39-28(17)19)26-24(36-2)10-8-21(30-26)27(34)22(11-12-32)31-29(35)18-7-9-23(38-14-13-33)25(15-18)37-3;1-29-19-7-4-17-5-8-20(21(17)15-19)27-25(35-2)11-9-22(31-27)23(33)16-30-28(34)18-6-10-24(37-13-12-32)26(14-18)36-3/h2*4-10,15-16,22,32-33H,11-14H2,1-3H3,(H,31,35);4,6-11,14-15,32H,5,12-13,16H2,2-3H3,(H,30,34)/t22-;;/m0../s1
InChIKeyADTHASZVDVGBKN-IKXQUJFKSA-N
XLogP11.67
TPSA365.76 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds34
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001600.79
LogP ≤ 511.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-(2-hydroxyethoxy)-N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[2-[6-(6-isocyano-3H-inden-1-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethoxy)-N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[2-[6-(6-isocyano-3H-inden-1-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide?
The IUPAC name of 4-(2-hydroxyethoxy)-N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[2-[6-(6-isocyano-3H-inden-1-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide (CID 157082875) is 4-(2-hydroxyethoxy)-N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[2-[6-(6-isocyano-3H-inden-1-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide.
What is the SMILES notation for 4-(2-hydroxyethoxy)-N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[2-[6-(6-isocyano-3H-inden-1-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide?
The canonical SMILES for 4-(2-hydroxyethoxy)-N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[2-[6-(6-isocyano-3H-inden-1-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide is COc1cc(C(=O)NC(CCO)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)ccc1OCCO.COc1cc(C(=O)N[C@@H](CCO)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)ccc1OCCO.[C-]#[N+]c1ccc2c(c1)C(c1nc(C(=O)CNC(=O)c3ccc(OCCO)c(OC)c3)ccc1OC)=CC2.
What is the InChIKey of 4-(2-hydroxyethoxy)-N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[2-[6-(6-isocyano-3H-inden-1-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide?
The InChIKey is ADTHASZVDVGBKN-IKXQUJFKSA-N. The full InChI is InChI=1S/2C29H30N2O7S.C28H25N3O6/c2*1-17-5-4-6-19-20(16-39-28(17)19)26-24(36-2)10-8-21(30-26)27(34)22(11-12-32)31-29(35)18-7-9-23(38-14-13-33)25(15-18)37-3;1-29-19-7-4-17-5-8-20(21(17)15-19)27-25(35-2)11-9-22(31-27)23(33)16-30-28(34)18-6-10-24(37-13-12-32)26(14-18)36-3/h2*4-10,15-16,22,32-33H,11-14H2,1-3H3,(H,31,35);4,6-11,14-15,32H,5,12-13,16H2,2-3H3,(H,30,34)/t22-;;/m0../s1.
What are the key properties of 4-(2-hydroxyethoxy)-N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[2-[6-(6-isocyano-3H-inden-1-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide?
4-(2-hydroxyethoxy)-N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[2-[6-(6-isocyano-3H-inden-1-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide has a molecular weight of 1600.79 g/mol, XLogP of 11.67, 34 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethoxy)-N-[(2S)-4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide;4-(2-hydroxyethoxy)-N-[2-[6-(6-isocyano-3H-inden-1-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide is sourced from PubChem (CID 157082875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).