3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid

C21H12F3N3O4S2 — CID 42610003

IUPAC3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccsc1
InChIInChI=1S/C21H12F3N3O4S2/c22-21(23,24)11-1-2-15-12(5-11)16(17(19(29)30)26(15)6-10-3-4-32-7-10)27-18(28)13-8-33-9-14(13)25-20(27)31/h1-5,7-9H,6H2,(H,25,31)(H,29,30)
InChIKeyJYXXXZPISOHIIT-UHFFFAOYSA-N
MW491.47 g/mol
LogP4.52
Rot. Bonds4

About 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid

3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 42610003) has the molecular formula C21H12F3N3O4S2 and a molecular weight of 491.47 g/mol. Its IUPAC name is 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid
PubChem CID42610003
Molecular FormulaC21H12F3N3O4S2
Molecular Weight491.47 g/mol
Exact Mass491.02
IUPAC Name3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccsc1
InChIInChI=1S/C21H12F3N3O4S2/c22-21(23,24)11-1-2-15-12(5-11)16(17(19(29)30)26(15)6-10-3-4-32-7-10)27-18(28)13-8-33-9-14(13)25-20(27)31/h1-5,7-9H,6H2,(H,25,31)(H,29,30)
InChIKeyJYXXXZPISOHIIT-UHFFFAOYSA-N
XLogP4.52
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The IUPAC name of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 42610003) is 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid.
What is the SMILES notation for 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The canonical SMILES for 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid is O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccsc1.
What is the InChIKey of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The InChIKey is JYXXXZPISOHIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N3O4S2/c22-21(23,24)11-1-2-15-12(5-11)16(17(19(29)30)26(15)6-10-3-4-32-7-10)27-18(28)13-8-33-9-14(13)25-20(27)31/h1-5,7-9H,6H2,(H,25,31)(H,29,30).
What are the key properties of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?
3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 491.47 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 42610003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).