4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide

C29H30N2O7S — CID 157082878

IUPAC4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC(CCO)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)ccc1OCCO
InChIInChI=1S/C29H30N2O7S/c1-17-5-4-6-19-20(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/h4-10,15-16,22,32-33H,11-14H2,1-3H3,(H,31,35)
InChIKeyICESJZKOLLNKDE-UHFFFAOYSA-N
MW550.63 g/mol
LogP4.02
Rot. Bonds12

About 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-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide (PubChem CID 157082878) has the molecular formula C29H30N2O7S and a molecular weight of 550.63 g/mol. Its IUPAC name is 4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide
PubChem CID157082878
Molecular FormulaC29H30N2O7S
Molecular Weight550.63 g/mol
Exact Mass550.18
IUPAC Name4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC(CCO)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)ccc1OCCO
InChIInChI=1S/C29H30N2O7S/c1-17-5-4-6-19-20(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/h4-10,15-16,22,32-33H,11-14H2,1-3H3,(H,31,35)
InChIKeyICESJZKOLLNKDE-UHFFFAOYSA-N
XLogP4.02
TPSA127.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.63
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-(2-hydroxyethoxy)-3-methoxy-N-[(2R)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]benzamide
CID 161012811
4-(2-hydroxyethoxy)-3-methoxy-N-[2-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]benzamide
CID 159156353
N-[2-[5-ethoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 157256044
N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 163704792
(2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione
CID 159692979
ethanol;N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 144580179
4-(2-hydroxyethoxy)-N-[2-[3-hydroxy-4-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide
CID 159547078
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methoxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061983
1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione
CID 167590931
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061911
N-[(2S)-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90062239
3,4-dimethoxy-N-[2-[6-(7-methyl-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-2-oxoethyl]benzamide
CID 158639552

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide?
The IUPAC name of 4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide (CID 157082878) is 4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide.
What is the SMILES notation for 4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide?
The canonical SMILES for 4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide is COc1cc(C(=O)NC(CCO)C(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)ccc1OCCO.
What is the InChIKey of 4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide?
The InChIKey is ICESJZKOLLNKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O7S/c1-17-5-4-6-19-20(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/h4-10,15-16,22,32-33H,11-14H2,1-3H3,(H,31,35).
What are the key properties of 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-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide has a molecular weight of 550.63 g/mol, XLogP of 4.02, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 157082878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).