N-(3-chloro-2-methylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C19H20ClN3O2S2 — CID 996315

IUPACN-(3-chloro-2-methylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)Nc2cccc(Cl)c2C)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H20ClN3O2S2/c1-5-23-18(25)16-10(2)12(4)27-17(16)22-19(23)26-9-15(24)21-14-8-6-7-13(20)11(14)3/h6-8H,5,9H2,1-4H3,(H,21,24)
InChIKeyBCYCFGNHNHCTJO-UHFFFAOYSA-N
MW421.98 g/mol
LogP4.79
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-(3-chloro-2-methylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 996315) has the molecular formula C19H20ClN3O2S2 and a molecular weight of 421.98 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID996315
Molecular FormulaC19H20ClN3O2S2
Molecular Weight421.98 g/mol
Exact Mass421.07
IUPAC NameN-(3-chloro-2-methylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)Nc2cccc(Cl)c2C)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H20ClN3O2S2/c1-5-23-18(25)16-10(2)12(4)27-17(16)22-19(23)26-9-15(24)21-14-8-6-7-13(20)11(14)3/h6-8H,5,9H2,1-4H3,(H,21,24)
InChIKeyBCYCFGNHNHCTJO-UHFFFAOYSA-N
XLogP4.79
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.98
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 996315) is N-(3-chloro-2-methylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is BCYCFGNHNHCTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S2/c1-5-23-18(25)16-10(2)12(4)27-17(16)22-19(23)26-9-15(24)21-14-8-6-7-13(20)11(14)3/h6-8H,5,9H2,1-4H3,(H,21,24).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-(3-chloro-2-methylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 421.98 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 996315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).