N,N-dimethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

C18H19N3O2S3 — CID 78734377

IUPACN,N-dimethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(SC(C)C(=O)N(C)C)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C18H19N3O2S3/c1-5-8-21-17(23)14-12(13-7-6-9-24-13)10-25-15(14)19-18(21)26-11(2)16(22)20(3)4/h5-7,9-11H,1,8H2,2-4H3
InChIKeyOJGWKWCVSZQXPP-UHFFFAOYSA-N
MW405.57 g/mol
LogP3.94
Rot. Bonds6

About N,N-dimethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

N,N-dimethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (PubChem CID 78734377) has the molecular formula C18H19N3O2S3 and a molecular weight of 405.57 g/mol. Its IUPAC name is N,N-dimethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN,N-dimethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
PubChem CID78734377
Molecular FormulaC18H19N3O2S3
Molecular Weight405.57 g/mol
Exact Mass405.06
IUPAC NameN,N-dimethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(SC(C)C(=O)N(C)C)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C18H19N3O2S3/c1-5-8-21-17(23)14-12(13-7-6-9-24-13)10-25-15(14)19-18(21)26-11(2)16(22)20(3)4/h5-7,9-11H,1,8H2,2-4H3
InChIKeyOJGWKWCVSZQXPP-UHFFFAOYSA-N
XLogP3.94
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-ethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 8601104
(2R)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile
CID 2591124
N-(4-ethylphenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 16520105
N-(2-methoxyphenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 16520149
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-butyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7963000
2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 112784893
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-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2239077
3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 25345034
methyl 4-[[2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 2404295
N-benzyl-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropanamide
CID 17466713

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of N,N-dimethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (CID 78734377) is N,N-dimethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N,N-dimethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for N,N-dimethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is C=CCn1c(SC(C)C(=O)N(C)C)nc2scc(-c3cccs3)c2c1=O.
What is the InChIKey of N,N-dimethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is OJGWKWCVSZQXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S3/c1-5-8-21-17(23)14-12(13-7-6-9-24-13)10-25-15(14)19-18(21)26-11(2)16(22)20(3)4/h5-7,9-11H,1,8H2,2-4H3.
What are the key properties of N,N-dimethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
N,N-dimethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 405.57 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 78734377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).