methyl 2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H19N3O4S3 — CID 33337540

IUPACmethyl 2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nc3ccsc3c(=O)n2C)sc2c1CCCC2
InChIInChI=1S/C19H19N3O4S3/c1-22-17(24)15-11(7-8-27-15)20-19(22)28-9-13(23)21-16-14(18(25)26-2)10-5-3-4-6-12(10)29-16/h7-8H,3-6,9H2,1-2H3,(H,21,23)
InChIKeyASKRHPORARSHOA-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.45
Rot. Bonds5

About methyl 2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 33337540) has the molecular formula C19H19N3O4S3 and a molecular weight of 449.58 g/mol. Its IUPAC name is methyl 2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID33337540
Molecular FormulaC19H19N3O4S3
Molecular Weight449.58 g/mol
Exact Mass449.05
IUPAC Namemethyl 2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nc3ccsc3c(=O)n2C)sc2c1CCCC2
InChIInChI=1S/C19H19N3O4S3/c1-22-17(24)15-11(7-8-27-15)20-19(22)28-9-13(23)21-16-14(18(25)26-2)10-5-3-4-6-12(10)29-16/h7-8H,3-6,9H2,1-2H3,(H,21,23)
InChIKeyASKRHPORARSHOA-UHFFFAOYSA-N
XLogP3.45
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19725419
methyl 2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19730147
methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19727768
N-(4-methoxyphenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33335871
methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1132585
methyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 8813197
methyl 2-[[2-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19725672
methyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19726063
methyl 2-[[2-[[4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19717587
methyl 2-[[2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17302991
methyl 2-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2069858
methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19632606

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 33337540) is methyl 2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nc3ccsc3c(=O)n2C)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ASKRHPORARSHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S3/c1-22-17(24)15-11(7-8-27-15)20-19(22)28-9-13(23)21-16-14(18(25)26-2)10-5-3-4-6-12(10)29-16/h7-8H,3-6,9H2,1-2H3,(H,21,23).
What are the key properties of methyl 2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 449.58 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 33337540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).