2-(4-benzylsulfanylbutanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H26N2O2S2 — CID 45004399

IUPAC2-(4-benzylsulfanylbutanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)CCCSCc3ccccc3)c2C(N)=O)C1
InChIInChI=1S/C21H26N2O2S2/c1-14-9-10-16-17(12-14)27-21(19(16)20(22)25)23-18(24)8-5-11-26-13-15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3,(H2,22,25)(H,23,24)
InChIKeyHJPOSORIWZTARH-UHFFFAOYSA-N
MW402.59 g/mol
LogP4.62
Rot. Bonds8

About 2-(4-benzylsulfanylbutanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-(4-benzylsulfanylbutanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 45004399) has the molecular formula C21H26N2O2S2 and a molecular weight of 402.59 g/mol. Its IUPAC name is 2-(4-benzylsulfanylbutanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-(4-benzylsulfanylbutanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID45004399
Molecular FormulaC21H26N2O2S2
Molecular Weight402.59 g/mol
Exact Mass402.14
IUPAC Name2-(4-benzylsulfanylbutanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)CCCSCc3ccccc3)c2C(N)=O)C1
InChIInChI=1S/C21H26N2O2S2/c1-14-9-10-16-17(12-14)27-21(19(16)20(22)25)23-18(24)8-5-11-26-13-15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3,(H2,22,25)(H,23,24)
InChIKeyHJPOSORIWZTARH-UHFFFAOYSA-N
XLogP4.62
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-benzylsulfanylbutanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 862408
(6S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7545714
(6R)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7545709
6-methyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4646355
2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4279643
(6S)-6-methyl-2-[(2-phenylacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 979513
(6S)-2-[[2-(4-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7026353
(6S)-2-[(2-benzamidooxyacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40799317
2-[[2-(2-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17431116
(6S)-2-[[2-(4-fluorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7597208
(6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1133103
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfanylbutanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-(4-benzylsulfanylbutanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 45004399) is 2-(4-benzylsulfanylbutanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-(4-benzylsulfanylbutanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-(4-benzylsulfanylbutanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(sc(NC(=O)CCCSCc3ccccc3)c2C(N)=O)C1.
What is the InChIKey of 2-(4-benzylsulfanylbutanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is HJPOSORIWZTARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S2/c1-14-9-10-16-17(12-14)27-21(19(16)20(22)25)23-18(24)8-5-11-26-13-15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3,(H2,22,25)(H,23,24).
What are the key properties of 2-(4-benzylsulfanylbutanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-(4-benzylsulfanylbutanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 402.59 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfanylbutanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 45004399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).