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

C21H18F3N3O4S2 — CID 1152716

IUPACmethyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)sc2c1CCCC2
InChIInChI=1S/C21H18F3N3O4S2/c1-30-19(29)17-11-5-2-3-7-14(11)33-18(17)27-16(28)10-32-20-25-12(13-6-4-8-31-13)9-15(26-20)21(22,23)24/h4,6,8-9H,2-3,5,7,10H2,1H3,(H,27,28)
InChIKeyVRSUOOLQMIYUQP-UHFFFAOYSA-N
MW497.52 g/mol
LogP5.21
Rot. Bonds6

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

methyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1152716) has the molecular formula C21H18F3N3O4S2 and a molecular weight of 497.52 g/mol. Its IUPAC name is methyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1152716
Molecular FormulaC21H18F3N3O4S2
Molecular Weight497.52 g/mol
Exact Mass497.07
IUPAC Namemethyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)sc2c1CCCC2
InChIInChI=1S/C21H18F3N3O4S2/c1-30-19(29)17-11-5-2-3-7-14(11)33-18(17)27-16(28)10-32-20-25-12(13-6-4-8-31-13)9-15(26-20)21(22,23)24/h4,6,8-9H,2-3,5,7,10H2,1H3,(H,27,28)
InChIKeyVRSUOOLQMIYUQP-UHFFFAOYSA-N
XLogP5.21
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-Cyano-5-[2-(4-furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetylamino]-3-methyl-thiophene-2-carboxylic acid ethyl ester
CID 644955
2-[2-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 648793
3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-phenethyl-propionamide
CID 649170
3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-[2-(4-methoxy-phenyl)-ethyl]-propionamide
CID 653761
N-(2,4-dimethylphenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 993254
2-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-p-tolyl-acetamide
CID 993260
N-(3,4-Dimethyl-phenyl)-2-(4-furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 1152505
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1152528
2-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-phenethyl-acetamide
CID 1152569
2-{[4-(2-furyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}-N-(2-thienylmethyl)acetamide
CID 1152575
3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-thiophen-2-ylmethyl-propionamide
CID 1164779
N-(5-fluoro-2-methylphenyl)-3-{[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanamide
CID 1164822

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1152716) is methyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VRSUOOLQMIYUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4S2/c1-30-19(29)17-11-5-2-3-7-14(11)33-18(17)27-16(28)10-32-20-25-12(13-6-4-8-31-13)9-15(26-20)21(22,23)24/h4,6,8-9H,2-3,5,7,10H2,1H3,(H,27,28).
What are the key properties of methyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 497.52 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1152716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).