(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate

C19H19N3O4S2 — CID 135690801

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)OCc2nc3ccsc3c(=O)[nH]2)c(C)c1
InChIInChI=1S/C19H19N3O4S2/c1-11-3-4-13(12(2)7-11)21-16(23)9-27-10-17(24)26-8-15-20-14-5-6-28-18(14)19(25)22-15/h3-7H,8-10H2,1-2H3,(H,21,23)(H,20,22,25)
InChIKeyRXGWVSCUWXPKBT-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.02
Rot. Bonds7

About (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 135690801) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
PubChem CID135690801
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)OCc2nc3ccsc3c(=O)[nH]2)c(C)c1
InChIInChI=1S/C19H19N3O4S2/c1-11-3-4-13(12(2)7-11)21-16(23)9-27-10-17(24)26-8-15-20-14-5-6-28-18(14)19(25)22-15/h3-7H,8-10H2,1-2H3,(H,21,23)(H,20,22,25)
InChIKeyRXGWVSCUWXPKBT-UHFFFAOYSA-N
XLogP3.02
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate (CID 135690801) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate is Cc1ccc(NC(=O)CSCC(=O)OCc2nc3ccsc3c(=O)[nH]2)c(C)c1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is RXGWVSCUWXPKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-11-3-4-13(12(2)7-11)21-16(23)9-27-10-17(24)26-8-15-20-14-5-6-28-18(14)19(25)22-15/h3-7H,8-10H2,1-2H3,(H,21,23)(H,20,22,25).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 417.51 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 135690801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).