3-[(3-amino-5-cyano-2-methoxycarbonyl-1-methyl-4-phenylpyrrolo[2,3-b]pyridin-6-yl)sulfanylmethyl]benzoic acid

C25H20N4O4S — CID 58097274

IUPAC3-[(3-amino-5-cyano-2-methoxycarbonyl-1-methyl-4-phenylpyrrolo[2,3-b]pyridin-6-yl)sulfanylmethyl]benzoic acid
SMILESCOC(=O)c1c(N)c2c(-c3ccccc3)c(C#N)c(SCc3cccc(C(=O)O)c3)nc2n1C
InChIInChI=1S/C25H20N4O4S/c1-29-21(25(32)33-2)20(27)19-18(15-8-4-3-5-9-15)17(12-26)23(28-22(19)29)34-13-14-7-6-10-16(11-14)24(30)31/h3-11H,13,27H2,1-2H3,(H,30,31)
InChIKeyANHMGOWEJKJROG-UHFFFAOYSA-N
MW472.53 g/mol
LogP4.47
Rot. Bonds6

About 3-[(3-amino-5-cyano-2-methoxycarbonyl-1-methyl-4-phenylpyrrolo[2,3-b]pyridin-6-yl)sulfanylmethyl]benzoic acid

3-[(3-amino-5-cyano-2-methoxycarbonyl-1-methyl-4-phenylpyrrolo[2,3-b]pyridin-6-yl)sulfanylmethyl]benzoic acid (PubChem CID 58097274) has the molecular formula C25H20N4O4S and a molecular weight of 472.53 g/mol. Its IUPAC name is 3-[(3-amino-5-cyano-2-methoxycarbonyl-1-methyl-4-phenylpyrrolo[2,3-b]pyridin-6-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-amino-5-cyano-2-methoxycarbonyl-1-methyl-4-phenylpyrrolo[2,3-b]pyridin-6-yl)sulfanylmethyl]benzoic acid
PubChem CID58097274
Molecular FormulaC25H20N4O4S
Molecular Weight472.53 g/mol
Exact Mass472.12
IUPAC Name3-[(3-amino-5-cyano-2-methoxycarbonyl-1-methyl-4-phenylpyrrolo[2,3-b]pyridin-6-yl)sulfanylmethyl]benzoic acid
SMILESCOC(=O)c1c(N)c2c(-c3ccccc3)c(C#N)c(SCc3cccc(C(=O)O)c3)nc2n1C
InChIInChI=1S/C25H20N4O4S/c1-29-21(25(32)33-2)20(27)19-18(15-8-4-3-5-9-15)17(12-26)23(28-22(19)29)34-13-14-7-6-10-16(11-14)24(30)31/h3-11H,13,27H2,1-2H3,(H,30,31)
InChIKeyANHMGOWEJKJROG-UHFFFAOYSA-N
XLogP4.47
TPSA131.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-5-cyano-2-methoxycarbonyl-1-methyl-4-phenylpyrrolo[2,3-b]pyridin-6-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(3-amino-5-cyano-2-methoxycarbonyl-1-methyl-4-phenylpyrrolo[2,3-b]pyridin-6-yl)sulfanylmethyl]benzoic acid (CID 58097274) is 3-[(3-amino-5-cyano-2-methoxycarbonyl-1-methyl-4-phenylpyrrolo[2,3-b]pyridin-6-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(3-amino-5-cyano-2-methoxycarbonyl-1-methyl-4-phenylpyrrolo[2,3-b]pyridin-6-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(3-amino-5-cyano-2-methoxycarbonyl-1-methyl-4-phenylpyrrolo[2,3-b]pyridin-6-yl)sulfanylmethyl]benzoic acid is COC(=O)c1c(N)c2c(-c3ccccc3)c(C#N)c(SCc3cccc(C(=O)O)c3)nc2n1C.
What is the InChIKey of 3-[(3-amino-5-cyano-2-methoxycarbonyl-1-methyl-4-phenylpyrrolo[2,3-b]pyridin-6-yl)sulfanylmethyl]benzoic acid?
The InChIKey is ANHMGOWEJKJROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4S/c1-29-21(25(32)33-2)20(27)19-18(15-8-4-3-5-9-15)17(12-26)23(28-22(19)29)34-13-14-7-6-10-16(11-14)24(30)31/h3-11H,13,27H2,1-2H3,(H,30,31).
What are the key properties of 3-[(3-amino-5-cyano-2-methoxycarbonyl-1-methyl-4-phenylpyrrolo[2,3-b]pyridin-6-yl)sulfanylmethyl]benzoic acid?
3-[(3-amino-5-cyano-2-methoxycarbonyl-1-methyl-4-phenylpyrrolo[2,3-b]pyridin-6-yl)sulfanylmethyl]benzoic acid has a molecular weight of 472.53 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-5-cyano-2-methoxycarbonyl-1-methyl-4-phenylpyrrolo[2,3-b]pyridin-6-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 58097274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).