N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

C20H19ClN4O2S — CID 38980109

IUPACN-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCCc1cc2c(=O)n(CC(=O)N(CCC#N)c3ccc(Cl)c(C)c3)cnc2s1
InChIInChI=1S/C20H19ClN4O2S/c1-3-15-10-16-19(28-15)23-12-24(20(16)27)11-18(26)25(8-4-7-22)14-5-6-17(21)13(2)9-14/h5-6,9-10,12H,3-4,8,11H2,1-2H3
InChIKeyHPIMBXRMWAECOQ-UHFFFAOYSA-N
MW414.92 g/mol
LogP3.93
Rot. Bonds6

About N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 38980109) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID38980109
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC NameN-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCCc1cc2c(=O)n(CC(=O)N(CCC#N)c3ccc(Cl)c(C)c3)cnc2s1
InChIInChI=1S/C20H19ClN4O2S/c1-3-15-10-16-19(28-15)23-12-24(20(16)27)11-18(26)25(8-4-7-22)14-5-6-17(21)13(2)9-14/h5-6,9-10,12H,3-4,8,11H2,1-2H3
InChIKeyHPIMBXRMWAECOQ-UHFFFAOYSA-N
XLogP3.93
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (CID 38980109) is N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is CCc1cc2c(=O)n(CC(=O)N(CCC#N)c3ccc(Cl)c(C)c3)cnc2s1.
What is the InChIKey of N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is HPIMBXRMWAECOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c1-3-15-10-16-19(28-15)23-12-24(20(16)27)11-18(26)25(8-4-7-22)14-5-6-17(21)13(2)9-14/h5-6,9-10,12H,3-4,8,11H2,1-2H3.
What are the key properties of N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 414.92 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 38980109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).