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

C21H23N3O2S — CID 84560843

IUPAC2-(3-indol-1-ylpropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)CCn3ccc4ccccc43)c2C(N)=O)C1
InChIInChI=1S/C21H23N3O2S/c1-13-6-7-15-17(12-13)27-21(19(15)20(22)26)23-18(25)9-11-24-10-8-14-4-2-3-5-16(14)24/h2-5,8,10,13H,6-7,9,11-12H2,1H3,(H2,22,26)(H,23,25)
InChIKeyAVMVPNIBVHPJDC-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.96
Rot. Bonds5

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

2-(3-indol-1-ylpropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 84560843) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-(3-indol-1-ylpropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-(3-indol-1-ylpropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID84560843
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-(3-indol-1-ylpropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)CCn3ccc4ccccc43)c2C(N)=O)C1
InChIInChI=1S/C21H23N3O2S/c1-13-6-7-15-17(12-13)27-21(19(15)20(22)26)23-18(25)9-11-24-10-8-14-4-2-3-5-16(14)24/h2-5,8,10,13H,6-7,9,11-12H2,1H3,(H2,22,26)(H,23,25)
InChIKeyAVMVPNIBVHPJDC-UHFFFAOYSA-N
XLogP3.96
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3-indol-1-ylpropanoylamino)-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
ethyl 2-(3-indol-1-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 84560688
2-(4-benzylsulfanylbutanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 45004399
6-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19727766
(6S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7545714
2-[[2-(2-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17431116
(6R)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7545709
(6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1133103
2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4279643
6-methyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4646355
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359
2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22200145

Frequently Asked Questions

What is the IUPAC name of 2-(3-indol-1-ylpropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-(3-indol-1-ylpropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 84560843) is 2-(3-indol-1-ylpropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-(3-indol-1-ylpropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-(3-indol-1-ylpropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(sc(NC(=O)CCn3ccc4ccccc43)c2C(N)=O)C1.
What is the InChIKey of 2-(3-indol-1-ylpropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is AVMVPNIBVHPJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-13-6-7-15-17(12-13)27-21(19(15)20(22)26)23-18(25)9-11-24-10-8-14-4-2-3-5-16(14)24/h2-5,8,10,13H,6-7,9,11-12H2,1H3,(H2,22,26)(H,23,25).
What are the key properties of 2-(3-indol-1-ylpropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-(3-indol-1-ylpropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-indol-1-ylpropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 84560843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).