[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C20H19N3O4S — CID 55424379

IUPAC[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C(=O)NC2CC2)c2ccccc2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C20H19N3O4S/c1-11-14-18(21-10-23(2)19(14)25)28-16(11)20(26)27-15(12-6-4-3-5-7-12)17(24)22-13-8-9-13/h3-7,10,13,15H,8-9H2,1-2H3,(H,22,24)
InChIKeyHCUXEGHRUDPGDG-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.48
Rot. Bonds5

About [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 55424379) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID55424379
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C(=O)NC2CC2)c2ccccc2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C20H19N3O4S/c1-11-14-18(21-10-23(2)19(14)25)28-16(11)20(26)27-15(12-6-4-3-5-7-12)17(24)22-13-8-9-13/h3-7,10,13,15H,8-9H2,1-2H3,(H,22,24)
InChIKeyHCUXEGHRUDPGDG-UHFFFAOYSA-N
XLogP2.48
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 26008606
N-(1-benzylpiperidin-4-yl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 15999563
N-(2-anilino-2-oxo-1-phenylethyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55779226
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 18092585
N-(1,3-diphenylpropyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55810563
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 18092564
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 6-methylpyridine-3-carboxylate
CID 18149699
6-(4-benzylpiperidine-1-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 23825059
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methylindole-3-carboxylate
CID 46827409
3,5-dimethyl-4-oxo-N-[(1S,2S)-2-propan-2-ylcyclohexyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 100671445
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 27989744
3,5-dimethyl-4-oxo-N-phenyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 87037721

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 55424379) is [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OC(C(=O)NC2CC2)c2ccccc2)sc2ncn(C)c(=O)c12.
What is the InChIKey of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HCUXEGHRUDPGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-11-14-18(21-10-23(2)19(14)25)28-16(11)20(26)27-15(12-6-4-3-5-7-12)17(24)22-13-8-9-13/h3-7,10,13,15H,8-9H2,1-2H3,(H,22,24).
What are the key properties of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 397.46 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 55424379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).