(2S)-N-cyclopentyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

C19H25N3O2S2 — CID 7885914

IUPAC(2S)-N-cyclopentyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)NC2CCCC2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H25N3O2S2/c1-5-10-22-18(24)15-11(2)12(3)25-17(15)21-19(22)26-13(4)16(23)20-14-8-6-7-9-14/h5,13-14H,1,6-10H2,2-4H3,(H,20,23)/t13-/m0/s1
InChIKeyDXSYHSZBPFQMHL-ZDUSSCGKSA-N
MW391.56 g/mol
LogP3.80
Rot. Bonds6

About (2S)-N-cyclopentyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

(2S)-N-cyclopentyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (PubChem CID 7885914) has the molecular formula C19H25N3O2S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
PubChem CID7885914
Molecular FormulaC19H25N3O2S2
Molecular Weight391.56 g/mol
Exact Mass391.14
IUPAC Name(2S)-N-cyclopentyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)NC2CCCC2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H25N3O2S2/c1-5-10-22-18(24)15-11(2)12(3)25-17(15)21-19(22)26-13(4)16(23)20-14-8-6-7-9-14/h5,13-14H,1,6-10H2,2-4H3,(H,20,23)/t13-/m0/s1
InChIKeyDXSYHSZBPFQMHL-ZDUSSCGKSA-N
XLogP3.80
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 78641334
(2S)-N-cyclopentyl-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 40986564
methyl (2S)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate
CID 7885972
(2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11914510
N-(cyclopropylcarbamoyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7885859
5,6-dimethyl-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2589567
(2R)-N-cyclopentyl-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 41176732
2-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 97067184
N-[(2S)-butan-2-yl]-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589498
5,6-dimethyl-2-methylsulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4049484
5,6-dimethyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 7885970
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)acetamide
CID 2589532

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (CID 7885914) is (2S)-N-cyclopentyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is C=CCn1c(S[C@@H](C)C(=O)NC2CCCC2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of (2S)-N-cyclopentyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is DXSYHSZBPFQMHL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25N3O2S2/c1-5-10-22-18(24)15-11(2)12(3)25-17(15)21-19(22)26-13(4)16(23)20-14-8-6-7-9-14/h5,13-14H,1,6-10H2,2-4H3,(H,20,23)/t13-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
(2S)-N-cyclopentyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 391.56 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 7885914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).