3,5-dimethyl-4-oxo-N-(3-phenylsulfanylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

C18H19N3O2S2 — CID 38569766

IUPAC3,5-dimethyl-4-oxo-N-(3-phenylsulfanylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCCSc2ccccc2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C18H19N3O2S2/c1-12-14-17(20-11-21(2)18(14)23)25-15(12)16(22)19-9-6-10-24-13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,19,22)
InChIKeyKVUYIPHDNUTZPG-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.22
Rot. Bonds6

About 3,5-dimethyl-4-oxo-N-(3-phenylsulfanylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

3,5-dimethyl-4-oxo-N-(3-phenylsulfanylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 38569766) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 3,5-dimethyl-4-oxo-N-(3-phenylsulfanylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-4-oxo-N-(3-phenylsulfanylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID38569766
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name3,5-dimethyl-4-oxo-N-(3-phenylsulfanylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCCSc2ccccc2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C18H19N3O2S2/c1-12-14-17(20-11-21(2)18(14)23)25-15(12)16(22)19-9-6-10-24-13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,19,22)
InChIKeyKVUYIPHDNUTZPG-UHFFFAOYSA-N
XLogP3.22
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-butoxypropyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 36844445
3,5-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 51231452
3,5-dimethyl-4-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 134000780
N-[2-(4-chlorophenoxy)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 27163729
N-benzyl-N-(2-methoxyethyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 31236285
N-[2-(2,3-dichlorophenyl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55802264
N-(2-cyclohexylethyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 53498116
N-(1,3-diphenylpropyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55810563
3,5-dimethyl-4-oxo-N-(2-phenylpyrimidin-5-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 134009535
N-(2-anilino-2-oxo-1-phenylethyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55779226
11-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]undecanoic acid
CID 110496533
N-(1-benzylpiperidin-4-yl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 15999563

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-oxo-N-(3-phenylsulfanylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3,5-dimethyl-4-oxo-N-(3-phenylsulfanylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 38569766) is 3,5-dimethyl-4-oxo-N-(3-phenylsulfanylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3,5-dimethyl-4-oxo-N-(3-phenylsulfanylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3,5-dimethyl-4-oxo-N-(3-phenylsulfanylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCCSc2ccccc2)sc2ncn(C)c(=O)c12.
What is the InChIKey of 3,5-dimethyl-4-oxo-N-(3-phenylsulfanylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is KVUYIPHDNUTZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-12-14-17(20-11-21(2)18(14)23)25-15(12)16(22)19-9-6-10-24-13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,19,22).
What are the key properties of 3,5-dimethyl-4-oxo-N-(3-phenylsulfanylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
3,5-dimethyl-4-oxo-N-(3-phenylsulfanylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-oxo-N-(3-phenylsulfanylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 38569766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).