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

C24H18ClN3O4S — CID 58331603

IUPAC1-benzyl-5-chloro-3-(5,6-dimethyl-2,4-dioxo-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)c2c1C
InChIInChI=1S/C24H18ClN3O4S/c1-12-13(2)33-21-18(12)22(29)28(24(32)26-21)19-16-10-15(25)8-9-17(16)27(20(19)23(30)31)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,26,32)(H,30,31)
InChIKeyRCBZWGJDRDQCAE-UHFFFAOYSA-N
MW479.95 g/mol
LogP4.71
Rot. Bonds4

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

1-benzyl-5-chloro-3-(5,6-dimethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid (PubChem CID 58331603) has the molecular formula C24H18ClN3O4S and a molecular weight of 479.95 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-(5,6-dimethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-(5,6-dimethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid
PubChem CID58331603
Molecular FormulaC24H18ClN3O4S
Molecular Weight479.95 g/mol
Exact Mass479.07
IUPAC Name1-benzyl-5-chloro-3-(5,6-dimethyl-2,4-dioxo-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)c2c1C
InChIInChI=1S/C24H18ClN3O4S/c1-12-13(2)33-21-18(12)22(29)28(24(32)26-21)19-16-10-15(25)8-9-17(16)27(20(19)23(30)31)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,26,32)(H,30,31)
InChIKeyRCBZWGJDRDQCAE-UHFFFAOYSA-N
XLogP4.71
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.95
LogP ≤ 54.71
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-(5,6-dimethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 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) is 1-benzyl-5-chloro-3-(5,6-dimethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-chloro-3-(5,6-dimethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-5-chloro-3-(5,6-dimethyl-2,4-dioxo-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)c2c1C.
What is the InChIKey of 1-benzyl-5-chloro-3-(5,6-dimethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid?
The InChIKey is RCBZWGJDRDQCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O4S/c1-12-13(2)33-21-18(12)22(29)28(24(32)26-21)19-16-10-15(25)8-9-17(16)27(20(19)23(30)31)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,26,32)(H,30,31).
What are the key properties of 1-benzyl-5-chloro-3-(5,6-dimethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid?
1-benzyl-5-chloro-3-(5,6-dimethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid has a molecular weight of 479.95 g/mol, XLogP of 4.71, 4 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-(5,6-dimethyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 58331603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).