N-benzyl-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropanamide

C23H25N3O2S2 — CID 17466713

IUPACN-benzyl-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropanamide
SMILESC=CCn1c(SC(C)C(=O)N(C)Cc2ccccc2)nc2scc(C3CC3)c2c1=O
InChIInChI=1S/C23H25N3O2S2/c1-4-12-26-22(28)19-18(17-10-11-17)14-29-20(19)24-23(26)30-15(2)21(27)25(3)13-16-8-6-5-7-9-16/h4-9,14-15,17H,1,10-13H2,2-3H3
InChIKeyYKDCOIRVGOGKMH-UHFFFAOYSA-N
MW439.61 g/mol
LogP4.66
Rot. Bonds8

About N-benzyl-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropanamide

N-benzyl-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropanamide (PubChem CID 17466713) has the molecular formula C23H25N3O2S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is N-benzyl-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropanamide.

Molecular Properties

Compound NameN-benzyl-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropanamide
PubChem CID17466713
Molecular FormulaC23H25N3O2S2
Molecular Weight439.61 g/mol
Exact Mass439.14
IUPAC NameN-benzyl-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropanamide
SMILESC=CCn1c(SC(C)C(=O)N(C)Cc2ccccc2)nc2scc(C3CC3)c2c1=O
InChIInChI=1S/C23H25N3O2S2/c1-4-12-26-22(28)19-18(17-10-11-17)14-29-20(19)24-23(26)30-15(2)21(27)25(3)13-16-8-6-5-7-9-16/h4-9,14-15,17H,1,10-13H2,2-3H3
InChIKeyYKDCOIRVGOGKMH-UHFFFAOYSA-N
XLogP4.66
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 2572405
N,N-dimethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 78734377
2-[(2-chlorophenyl)methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2085026
2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 42969073
N-methyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-phenylpropanamide
CID 4847586
N-benzyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 112773830
2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 16520157
N-(4-ethylphenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 44641130
(2R)-N,N-dibenzyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 96541991
N-(3,5-dichlorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 44641113
N-(2,5-dimethylphenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 44641127
N-benzyl-N-methyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 42981563

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropanamide?
The IUPAC name of N-benzyl-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropanamide (CID 17466713) is N-benzyl-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropanamide.
What is the SMILES notation for N-benzyl-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropanamide?
The canonical SMILES for N-benzyl-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropanamide is C=CCn1c(SC(C)C(=O)N(C)Cc2ccccc2)nc2scc(C3CC3)c2c1=O.
What is the InChIKey of N-benzyl-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropanamide?
The InChIKey is YKDCOIRVGOGKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S2/c1-4-12-26-22(28)19-18(17-10-11-17)14-29-20(19)24-23(26)30-15(2)21(27)25(3)13-16-8-6-5-7-9-16/h4-9,14-15,17H,1,10-13H2,2-3H3.
What are the key properties of N-benzyl-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropanamide?
N-benzyl-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropanamide has a molecular weight of 439.61 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropanamide is sourced from PubChem (CID 17466713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).