2-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H29N3O2S2 — CID 46302269

IUPAC2-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(Sc1cc(C)c2cc(C)cc(C)c2n1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C25H29N3O2S2/c1-5-18(31-20-12-14(3)17-11-13(2)10-15(4)22(17)27-20)24(30)28-25-21(23(26)29)16-8-6-7-9-19(16)32-25/h10-12,18H,5-9H2,1-4H3,(H2,26,29)(H,28,30)
InChIKeySUVISMBQJNIYDF-UHFFFAOYSA-N
MW467.66 g/mol
LogP5.71
Rot. Bonds6

About 2-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 46302269) has the molecular formula C25H29N3O2S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is 2-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID46302269
Molecular FormulaC25H29N3O2S2
Molecular Weight467.66 g/mol
Exact Mass467.17
IUPAC Name2-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(Sc1cc(C)c2cc(C)cc(C)c2n1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C25H29N3O2S2/c1-5-18(31-20-12-14(3)17-11-13(2)10-15(4)22(17)27-20)24(30)28-25-21(23(26)29)16-8-6-7-9-19(16)32-25/h10-12,18H,5-9H2,1-4H3,(H2,26,29)(H,28,30)
InChIKeySUVISMBQJNIYDF-UHFFFAOYSA-N
XLogP5.71
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

N-(3,5-dimethylphenyl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide
CID 46302166
N-(4-methylphenyl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide
CID 46302157
N-(4-ethylphenyl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide
CID 46302158
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide
CID 46301909
ethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46305021
ethyl 2-[2-(4-methylquinolin-2-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3988348
ethyl 2-[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5287137
2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46305278
ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909054
ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18909044
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 2235319

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 46302269) is 2-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC(Sc1cc(C)c2cc(C)cc(C)c2n1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of 2-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SUVISMBQJNIYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S2/c1-5-18(31-20-12-14(3)17-11-13(2)10-15(4)22(17)27-20)24(30)28-25-21(23(26)29)16-8-6-7-9-19(16)32-25/h10-12,18H,5-9H2,1-4H3,(H2,26,29)(H,28,30).
What are the key properties of 2-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 467.66 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 46302269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).