2-[3-(cyclopropylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid

C12H12N2O3S2 — CID 43525520

IUPAC2-[3-(cyclopropylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2sccc2c(=O)n1CC1CC1
InChIInChI=1S/C12H12N2O3S2/c15-9(16)6-19-12-13-10-8(3-4-18-10)11(17)14(12)5-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,15,16)
InChIKeyUVTXDIJXFZQNPL-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.04
Rot. Bonds5

About 2-[3-(cyclopropylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid

2-[3-(cyclopropylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 43525520) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(cyclopropylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
PubChem CID43525520
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name2-[3-(cyclopropylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2sccc2c(=O)n1CC1CC1
InChIInChI=1S/C12H12N2O3S2/c15-9(16)6-19-12-13-10-8(3-4-18-10)11(17)14(12)5-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,15,16)
InChIKeyUVTXDIJXFZQNPL-UHFFFAOYSA-N
XLogP2.04
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-oxo-3-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 62823115
2-(3-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid
CID 43525768
2-[3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 43525841
2-[3-(cyclobutylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 43298853
2-[4-oxo-3-(thiolan-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid
CID 80584001
N,N-diethyl-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 78764090
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772690
2-[1-(cyclopropylmethyl)-7-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115552054
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 78764245
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 78764191
2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 130188489
2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659617

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-(cyclopropylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid (CID 43525520) is 2-[3-(cyclopropylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(cyclopropylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(cyclopropylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid is O=C(O)CSc1nc2sccc2c(=O)n1CC1CC1.
What is the InChIKey of 2-[3-(cyclopropylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is UVTXDIJXFZQNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c15-9(16)6-19-12-13-10-8(3-4-18-10)11(17)14(12)5-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,15,16).
What are the key properties of 2-[3-(cyclopropylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
2-[3-(cyclopropylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 296.37 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 43525520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).