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

C16H10ClN3O4S — CID 58331500

IUPAC5-chloro-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(-n2c(=O)[nH]c3ccsc3c2=O)c2cc(Cl)ccc21
InChIInChI=1S/C16H10ClN3O4S/c1-19-10-3-2-7(17)6-8(10)11(12(19)15(22)23)20-14(21)13-9(4-5-25-13)18-16(20)24/h2-6H,1H3,(H,18,24)(H,22,23)
InChIKeyRMUGZYHRNLOARU-UHFFFAOYSA-N
MW375.79 g/mol
LogP2.58
Rot. Bonds2

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

5-chloro-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-1-methylindole-2-carboxylic acid (PubChem CID 58331500) has the molecular formula C16H10ClN3O4S and a molecular weight of 375.79 g/mol. Its IUPAC name is 5-chloro-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-1-methylindole-2-carboxylic acid
PubChem CID58331500
Molecular FormulaC16H10ClN3O4S
Molecular Weight375.79 g/mol
Exact Mass375.01
IUPAC Name5-chloro-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(-n2c(=O)[nH]c3ccsc3c2=O)c2cc(Cl)ccc21
InChIInChI=1S/C16H10ClN3O4S/c1-19-10-3-2-7(17)6-8(10)11(12(19)15(22)23)20-14(21)13-9(4-5-25-13)18-16(20)24/h2-6H,1H3,(H,18,24)(H,22,23)
InChIKeyRMUGZYHRNLOARU-UHFFFAOYSA-N
XLogP2.58
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.79
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-1-methylindole-2-carboxylic acid (CID 58331500) is 5-chloro-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)c(-n2c(=O)[nH]c3ccsc3c2=O)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-1-methylindole-2-carboxylic acid?
The InChIKey is RMUGZYHRNLOARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O4S/c1-19-10-3-2-7(17)6-8(10)11(12(19)15(22)23)20-14(21)13-9(4-5-25-13)18-16(20)24/h2-6H,1H3,(H,18,24)(H,22,23).
What are the key properties of 5-chloro-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-1-methylindole-2-carboxylic acid?
5-chloro-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-1-methylindole-2-carboxylic acid has a molecular weight of 375.79 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 58331500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).