2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C28H28N4O7S2 — CID 66717393

IUPAC2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)C(=O)c1cccc(CN(Cc2cc3ccccc3s2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C28H28N4O7S2/c1-28(2,3)39-27(36)32(18-25(33)34)26(35)23-11-6-9-20(30-23)16-31(41(37,38)22-10-7-13-29-15-22)17-21-14-19-8-4-5-12-24(19)40-21/h4-15H,16-18H2,1-3H3,(H,33,34)
InChIKeyFBUQFOAAEZXOFF-UHFFFAOYSA-N
MW596.69 g/mol
LogP4.54
Rot. Bonds9

About 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 66717393) has the molecular formula C28H28N4O7S2 and a molecular weight of 596.69 g/mol. Its IUPAC name is 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID66717393
Molecular FormulaC28H28N4O7S2
Molecular Weight596.69 g/mol
Exact Mass596.14
IUPAC Name2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)C(=O)c1cccc(CN(Cc2cc3ccccc3s2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C28H28N4O7S2/c1-28(2,3)39-27(36)32(18-25(33)34)26(35)23-11-6-9-20(30-23)16-31(41(37,38)22-10-7-13-29-15-22)17-21-14-19-8-4-5-12-24(19)40-21/h4-15H,16-18H2,1-3H3,(H,33,34)
InChIKeyFBUQFOAAEZXOFF-UHFFFAOYSA-N
XLogP4.54
TPSA147.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.69
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-3-methyl-4-[[5-(2-pyridyl)-2-thienyl]sulfonyl]piperazin-1-yl]-phenyl-methanone
CID 44191478
N,N-bis(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 2810549
[1]Benzothiolo[2,3-c]pyridin-3-yl(piperidin-1-yl)methanone
CID 14233054
[1]Benzothiolo[2,3-c]pyridin-3-yl(morpholin-4-yl)methanone
CID 15634391
[1]Benzothiolo[2,3-c]pyridin-3-yl-(2,6-dimethylpiperidin-1-yl)methanone
CID 15634392
[1]Benzothiolo[2,3-c]pyridin-3-yl-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 45261419
5-fluoro-3-methyl-N-[4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]-1-benzothiophene-2-sulfonamide
CID 134404511
[1]Benzothiolo[2,3-c]pyridin-3-yl-(4-methylpiperazin-1-yl)methanone
CID 15634384
(4-Fluoro-3-methyl-1-benzothiophen-2-yl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone
CID 40277525
(4-Fluoro-1-benzothiophen-2-yl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone
CID 60438509
[3-Methyl-4-[5-(4-methyl-2-pyridinyl)thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone
CID 59007128
[3-Methyl-4-[5-(3-methyl-2-pyridinyl)thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone
CID 59007165

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 66717393) is 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)C(=O)c1cccc(CN(Cc2cc3ccccc3s2)S(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is FBUQFOAAEZXOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O7S2/c1-28(2,3)39-27(36)32(18-25(33)34)26(35)23-11-6-9-20(30-23)16-31(41(37,38)22-10-7-13-29-15-22)17-21-14-19-8-4-5-12-24(19)40-21/h4-15H,16-18H2,1-3H3,(H,33,34).
What are the key properties of 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 596.69 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 66717393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).