(2S)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide

C12H13N3O2S2 — CID 40880465

IUPAC(2S)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(S[C@@H](C)C(N)=O)nc2ccsc2c1=O
InChIInChI=1S/C12H13N3O2S2/c1-3-5-15-11(17)9-8(4-6-18-9)14-12(15)19-7(2)10(13)16/h3-4,6-7H,1,5H2,2H3,(H2,13,16)/t7-/m0/s1
InChIKeyJKNXWRRQOKZCKM-ZETCQYMHSA-N
MW295.39 g/mol
LogP1.61
Rot. Bonds5

About (2S)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide

(2S)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide (PubChem CID 40880465) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is (2S)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
PubChem CID40880465
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Name(2S)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(S[C@@H](C)C(N)=O)nc2ccsc2c1=O
InChIInChI=1S/C12H13N3O2S2/c1-3-5-15-11(17)9-8(4-6-18-9)14-12(15)19-7(2)10(13)16/h3-4,6-7H,1,5H2,2H3,(H2,13,16)/t7-/m0/s1
InChIKeyJKNXWRRQOKZCKM-ZETCQYMHSA-N
XLogP1.61
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 51.61
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-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 25409896
(2R)-N-cyclopentyl-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 41176732
(2R)-N-(ethylcarbamoyl)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 40880461
2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 24558937
(2R)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)propanamide
CID 40879916
2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)propanamide
CID 24559002
2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 25415891
2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 41176724
2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 24622988
2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 24558940
N-[4-(difluoromethylsulfonyl)phenyl]-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 24572439
N-(2-methylpropyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 51234622

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide (CID 40880465) is (2S)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide is C=CCn1c(S[C@@H](C)C(N)=O)nc2ccsc2c1=O.
What is the InChIKey of (2S)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is JKNXWRRQOKZCKM-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-3-5-15-11(17)9-8(4-6-18-9)14-12(15)19-7(2)10(13)16/h3-4,6-7H,1,5H2,2H3,(H2,13,16)/t7-/m0/s1.
What are the key properties of (2S)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide?
(2S)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 295.39 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 40880465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).