1-benzyl-5-chloro-3-(6-methyl-2,4-dioxo-5-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid

C29H20ClN3O4S — CID 58331619

IUPAC1-benzyl-5-chloro-3-(6-methyl-2,4-dioxo-5-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid
SMILESCc1sc2[nH]c(=O)n(-c3c(C(=O)O)n(Cc4ccccc4)c4ccc(Cl)cc34)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C29H20ClN3O4S/c1-16-22(18-10-6-3-7-11-18)23-26(38-16)31-29(37)33(27(23)34)24-20-14-19(30)12-13-21(20)32(25(24)28(35)36)15-17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H,31,37)(H,35,36)
InChIKeyZGFVQIJJSYQNCQ-UHFFFAOYSA-N
MW542.02 g/mol
LogP6.07
Rot. Bonds5

About 1-benzyl-5-chloro-3-(6-methyl-2,4-dioxo-5-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid

1-benzyl-5-chloro-3-(6-methyl-2,4-dioxo-5-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid (PubChem CID 58331619) has the molecular formula C29H20ClN3O4S and a molecular weight of 542.02 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-(6-methyl-2,4-dioxo-5-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-(6-methyl-2,4-dioxo-5-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid
PubChem CID58331619
Molecular FormulaC29H20ClN3O4S
Molecular Weight542.02 g/mol
Exact Mass541.09
IUPAC Name1-benzyl-5-chloro-3-(6-methyl-2,4-dioxo-5-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid
SMILESCc1sc2[nH]c(=O)n(-c3c(C(=O)O)n(Cc4ccccc4)c4ccc(Cl)cc34)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C29H20ClN3O4S/c1-16-22(18-10-6-3-7-11-18)23-26(38-16)31-29(37)33(27(23)34)24-20-14-19(30)12-13-21(20)32(25(24)28(35)36)15-17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H,31,37)(H,35,36)
InChIKeyZGFVQIJJSYQNCQ-UHFFFAOYSA-N
XLogP6.07
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.02
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-3-(6-methyl-2,4-dioxo-5-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 1-benzyl-5-chloro-3-(6-methyl-2,4-dioxo-5-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid (CID 58331619) is 1-benzyl-5-chloro-3-(6-methyl-2,4-dioxo-5-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-chloro-3-(6-methyl-2,4-dioxo-5-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-5-chloro-3-(6-methyl-2,4-dioxo-5-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid is Cc1sc2[nH]c(=O)n(-c3c(C(=O)O)n(Cc4ccccc4)c4ccc(Cl)cc34)c(=O)c2c1-c1ccccc1.
What is the InChIKey of 1-benzyl-5-chloro-3-(6-methyl-2,4-dioxo-5-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid?
The InChIKey is ZGFVQIJJSYQNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN3O4S/c1-16-22(18-10-6-3-7-11-18)23-26(38-16)31-29(37)33(27(23)34)24-20-14-19(30)12-13-21(20)32(25(24)28(35)36)15-17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H,31,37)(H,35,36).
What are the key properties of 1-benzyl-5-chloro-3-(6-methyl-2,4-dioxo-5-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid?
1-benzyl-5-chloro-3-(6-methyl-2,4-dioxo-5-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid has a molecular weight of 542.02 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-3-(6-methyl-2,4-dioxo-5-phenyl-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 58331619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).