2-[[2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide

C18H18N4O3S3 — CID 2472113

IUPAC2-[[2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
SMILESC=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2sc(CC)cc2c1=O
InChIInChI=1S/C18H18N4O3S3/c1-3-6-22-17(25)12-8-10(4-2)28-16(12)21-18(22)27-9-13(23)20-15-11(14(19)24)5-7-26-15/h3,5,7-8H,1,4,6,9H2,2H3,(H2,19,24)(H,20,23)
InChIKeyNZYZKQQVSMMPMY-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.10
Rot. Bonds8

About 2-[[2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide

2-[[2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide (PubChem CID 2472113) has the molecular formula C18H18N4O3S3 and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-[[2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
PubChem CID2472113
Molecular FormulaC18H18N4O3S3
Molecular Weight434.57 g/mol
Exact Mass434.05
IUPAC Name2-[[2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
SMILESC=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2sc(CC)cc2c1=O
InChIInChI=1S/C18H18N4O3S3/c1-3-6-22-17(25)12-8-10(4-2)28-16(12)21-18(22)27-9-13(23)20-15-11(14(19)24)5-7-26-15/h3,5,7-8H,1,4,6,9H2,2H3,(H2,19,24)(H,20,23)
InChIKeyNZYZKQQVSMMPMY-UHFFFAOYSA-N
XLogP3.10
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N,N-Diethyl-2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1190625
(5R)-N,N-Diethyl-5-methyl-2-[(thiophen-2-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16122638
N-(3-(piperidin-1-ylcarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxamide
CID 1190622
3-N,3-N-diethyl-5-methyl-2-N-(thiophene-2-)-4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamido
CID 23628220
2-(6-Ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetonitrile
CID 1901601
2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3297954
2-[[2-(3-Methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 5239489
2-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 6460856
2-[(3,6-dimethyl-4-oxo-2-thieno[2,3-d]pyrimidinyl)thio]-N-(4-methylphenyl)acetamide
CID 6491564
Eggmanone
CID 1158635
N-(3-cyanothiophen-2-yl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 1564171
2-(2-Oxo-2-thiophen-2-ylethyl)sulfanyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 127033692

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide (CID 2472113) is 2-[[2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide is C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2sc(CC)cc2c1=O.
What is the InChIKey of 2-[[2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide?
The InChIKey is NZYZKQQVSMMPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S3/c1-3-6-22-17(25)12-8-10(4-2)28-16(12)21-18(22)27-9-13(23)20-15-11(14(19)24)5-7-26-15/h3,5,7-8H,1,4,6,9H2,2H3,(H2,19,24)(H,20,23).
What are the key properties of 2-[[2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide?
2-[[2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide has a molecular weight of 434.57 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 2472113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).