3-[(2R)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C18H17ClN4O3S — CID 1412688

IUPAC3-[(2R)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)[C@@H](C)n2cnc3sc(C(N)=O)c(C)c3c2=O)cc1Cl
InChIInChI=1S/C18H17ClN4O3S/c1-8-4-5-11(6-12(8)19)22-16(25)10(3)23-7-21-17-13(18(23)26)9(2)14(27-17)15(20)24/h4-7,10H,1-3H3,(H2,20,24)(H,22,25)/t10-/m1/s1
InChIKeyZSNLGWWLEIFCES-SNVBAGLBSA-N
MW404.88 g/mol
LogP3.03
Rot. Bonds4

About 3-[(2R)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

3-[(2R)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 1412688) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is 3-[(2R)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-[(2R)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID1412688
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name3-[(2R)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)[C@@H](C)n2cnc3sc(C(N)=O)c(C)c3c2=O)cc1Cl
InChIInChI=1S/C18H17ClN4O3S/c1-8-4-5-11(6-12(8)19)22-16(25)10(3)23-7-21-17-13(18(23)26)9(2)14(27-17)15(20)24/h4-7,10H,1-3H3,(H2,20,24)(H,22,25)/t10-/m1/s1
InChIKeyZSNLGWWLEIFCES-SNVBAGLBSA-N
XLogP3.03
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 9122813
3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 16957510
cyclohexyl 3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44638316
3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409877
3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409628
3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23409712
N-(3-chloro-4-methylphenyl)-2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44638314
3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409932
(2S)-N-(4-bromophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 7730231
N-(3-chloro-4-methylphenyl)-2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propanamide
CID 110430059
5-methyl-3-[1-(4-methylanilino)-1-oxopropan-2-yl]-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4279036
2-methoxyethyl 5-methyl-3-[1-(4-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4279039

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-[(2R)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 1412688) is 3-[(2R)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-[(2R)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-[(2R)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1ccc(NC(=O)[C@@H](C)n2cnc3sc(C(N)=O)c(C)c3c2=O)cc1Cl.
What is the InChIKey of 3-[(2R)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ZSNLGWWLEIFCES-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c1-8-4-5-11(6-12(8)19)22-16(25)10(3)23-7-21-17-13(18(23)26)9(2)14(27-17)15(20)24/h4-7,10H,1-3H3,(H2,20,24)(H,22,25)/t10-/m1/s1.
What are the key properties of 3-[(2R)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
3-[(2R)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 404.88 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 1412688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).