2-[[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide

C18H20N4O3S3 — CID 4791379

IUPAC2-[[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
SMILESCc1sc2nc(SCC(=O)Nc3sccc3C(N)=O)n(C(C)C)c(=O)c2c1C
InChIInChI=1S/C18H20N4O3S3/c1-8(2)22-17(25)13-9(3)10(4)28-16(13)21-18(22)27-7-12(23)20-15-11(14(19)24)5-6-26-15/h5-6,8H,7H2,1-4H3,(H2,19,24)(H,20,23)
InChIKeyJSIAIVDVMZKQGC-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.55
Rot. Bonds6

About 2-[[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide

2-[[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide (PubChem CID 4791379) has the molecular formula C18H20N4O3S3 and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-[[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
PubChem CID4791379
Molecular FormulaC18H20N4O3S3
Molecular Weight436.58 g/mol
Exact Mass436.07
IUPAC Name2-[[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
SMILESCc1sc2nc(SCC(=O)Nc3sccc3C(N)=O)n(C(C)C)c(=O)c2c1C
InChIInChI=1S/C18H20N4O3S3/c1-8(2)22-17(25)13-9(3)10(4)28-16(13)21-18(22)27-7-12(23)20-15-11(14(19)24)5-6-26-15/h5-6,8H,7H2,1-4H3,(H2,19,24)(H,20,23)
InChIKeyJSIAIVDVMZKQGC-UHFFFAOYSA-N
XLogP3.55
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide
CID 8807484
2-(2-chloroprop-2-enylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 47096217
5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 78764738
5,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 71873101
2-[(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7428081
2-(3-hydroxypropylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 51141059
2-[[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-ethylamino]-N-ethylacetamide
CID 8807480
2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 46699818
N-(3-acetylphenyl)-2-[5,6-dimethyl-4-oxo-3-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 1174939
(2S)-1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-2-carboxamide
CID 8807473
2-[[2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 9329687
2-[[2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 29458876

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide (CID 4791379) is 2-[[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide is Cc1sc2nc(SCC(=O)Nc3sccc3C(N)=O)n(C(C)C)c(=O)c2c1C.
What is the InChIKey of 2-[[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide?
The InChIKey is JSIAIVDVMZKQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S3/c1-8(2)22-17(25)13-9(3)10(4)28-16(13)21-18(22)27-7-12(23)20-15-11(14(19)24)5-6-26-15/h5-6,8H,7H2,1-4H3,(H2,19,24)(H,20,23).
What are the key properties of 2-[[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide?
2-[[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 4791379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).