[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C21H21N3O4S — CID 34877774

IUPAC[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCC(=O)NCC2(c3ccccc3)CC2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C21H21N3O4S/c1-13-16-18(23-12-24(2)19(16)26)29-17(13)20(27)28-10-15(25)22-11-21(8-9-21)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,22,25)
InChIKeyNIDPATRHADIDHX-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.31
Rot. Bonds6

About [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 34877774) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID34877774
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCC(=O)NCC2(c3ccccc3)CC2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C21H21N3O4S/c1-13-16-18(23-12-24(2)19(16)26)29-17(13)20(27)28-10-15(25)22-11-21(8-9-21)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,22,25)
InChIKeyNIDPATRHADIDHX-UHFFFAOYSA-N
XLogP2.31
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 27989744
[2-(2,6-dichloroanilino)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 27989079
3,5-dimethyl-4-oxo-N-(1-phenylcyclobutyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 51273228
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 5-methylpyrazine-2-carboxylate
CID 30583280
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 18092573
(3-methoxyphenyl)methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 18168624
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 5-methylthiophene-2-carboxylate
CID 30407713
2-phenoxyethyl 3-(2-anilino-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40862316
3,5-dimethyl-4-oxo-N-phenyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 87037721
N-(1,3-diphenylpropyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55810563
3,5-dimethyl-4-oxo-N-(3-phenylsulfanylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 38569766
3,5-dimethyl-4-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 134000780

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 34877774) is [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCC(=O)NCC2(c3ccccc3)CC2)sc2ncn(C)c(=O)c12.
What is the InChIKey of [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NIDPATRHADIDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-13-16-18(23-12-24(2)19(16)26)29-17(13)20(27)28-10-15(25)22-11-21(8-9-21)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,22,25).
What are the key properties of [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 34877774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).