5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]indole-2-carboxylic acid

C23H16BrN3O4S — CID 58331546

IUPAC5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(Br)ccc32)c1
InChIInChI=1S/C23H16BrN3O4S/c1-12-3-2-4-13(7-12)9-26-18-6-5-14(24)8-15(18)19(20(26)22(29)30)27-21(28)16-10-32-11-17(16)25-23(27)31/h2-8,10-11H,9H2,1H3,(H,25,31)(H,29,30)
InChIKeyJSTXSTLOALEVTC-UHFFFAOYSA-N
MW510.37 g/mol
LogP4.51
Rot. Bonds4

About 5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]indole-2-carboxylic acid

5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]indole-2-carboxylic acid (PubChem CID 58331546) has the molecular formula C23H16BrN3O4S and a molecular weight of 510.37 g/mol. Its IUPAC name is 5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]indole-2-carboxylic acid
PubChem CID58331546
Molecular FormulaC23H16BrN3O4S
Molecular Weight510.37 g/mol
Exact Mass509.00
IUPAC Name5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(Br)ccc32)c1
InChIInChI=1S/C23H16BrN3O4S/c1-12-3-2-4-13(7-12)9-26-18-6-5-14(24)8-15(18)19(20(26)22(29)30)27-21(28)16-10-32-11-17(16)25-23(27)31/h2-8,10-11H,9H2,1H3,(H,25,31)(H,29,30)
InChIKeyJSTXSTLOALEVTC-UHFFFAOYSA-N
XLogP4.51
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.37
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methyl-1-[(3-methylphenyl)methyl]indole-2-carboxylic acid
CID 58331401
5-bromo-1-[[3-(dimethylamino)phenyl]methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid
CID 58331575
1-[(2,6-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid
CID 58331404
1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid
CID 58331551
3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 58331436
1-[(3-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid
CID 58331591
3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-ethoxycarbonylfuran-2-yl)methyl]-5-methylindole-2-carboxylic acid
CID 58331357
1-benzyl-5-chloro-3-(7-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)indole-2-carboxylic acid
CID 58331350
1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-methylindole-2-carboxylic acid
CID 58331364
1-[(2,4-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-fluoro-2-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
CID 160680956
1-benzyl-5-chloro-3-(5,6-dimethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid
CID 58331603
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]indole-2-carboxylic acid (CID 58331546) is 5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]indole-2-carboxylic acid is Cc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(Br)ccc32)c1.
What is the InChIKey of 5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is JSTXSTLOALEVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN3O4S/c1-12-3-2-4-13(7-12)9-26-18-6-5-14(24)8-15(18)19(20(26)22(29)30)27-21(28)16-10-32-11-17(16)25-23(27)31/h2-8,10-11H,9H2,1H3,(H,25,31)(H,29,30).
What are the key properties of 5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]indole-2-carboxylic acid?
5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 510.37 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 58331546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).