2-(butanoylamino)-N-butyl-5-morpholin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H33N3O3S — CID 146284159

IUPAC2-(butanoylamino)-N-butyl-5-morpholin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCCNC(=O)c1c(NC(=O)CCC)sc2c1CC(N1CCOCC1)CC2
InChIInChI=1S/C21H33N3O3S/c1-3-5-9-22-20(26)19-16-14-15(24-10-12-27-13-11-24)7-8-17(16)28-21(19)23-18(25)6-4-2/h15H,3-14H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyWBVVAYOGNFGICU-UHFFFAOYSA-N
MW407.58 g/mol
LogP3.21
Rot. Bonds8

About 2-(butanoylamino)-N-butyl-5-morpholin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-(butanoylamino)-N-butyl-5-morpholin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 146284159) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 2-(butanoylamino)-N-butyl-5-morpholin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-(butanoylamino)-N-butyl-5-morpholin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID146284159
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name2-(butanoylamino)-N-butyl-5-morpholin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCCNC(=O)c1c(NC(=O)CCC)sc2c1CC(N1CCOCC1)CC2
InChIInChI=1S/C21H33N3O3S/c1-3-5-9-22-20(26)19-16-14-15(24-10-12-27-13-11-24)7-8-17(16)28-21(19)23-18(25)6-4-2/h15H,3-14H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyWBVVAYOGNFGICU-UHFFFAOYSA-N
XLogP3.21
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(butanoylamino)-N-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxamide
CID 146284583
2-(butanoylamino)-3-N-butyl-5-N-[2-(4-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide
CID 146284097
2-(butanoylamino)-N-ethyl-5-formamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284607
N-butyl-2-(cyclopropanecarbonylamino)-5-(1-oxo-1,4-thiazinane-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284565
N-butyl-2-(cyclopropanecarbonylamino)-5-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284144
3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide
CID 146284062
N-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68904040
N-butyl-2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284176
2-(butanoylamino)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474783
N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide
CID 7091987
N-butyl-2-[(2-naphthalen-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7536904
N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxane-4-carboxamide
CID 31967351

Frequently Asked Questions

What is the IUPAC name of 2-(butanoylamino)-N-butyl-5-morpholin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-(butanoylamino)-N-butyl-5-morpholin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 146284159) is 2-(butanoylamino)-N-butyl-5-morpholin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-(butanoylamino)-N-butyl-5-morpholin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-(butanoylamino)-N-butyl-5-morpholin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCCCNC(=O)c1c(NC(=O)CCC)sc2c1CC(N1CCOCC1)CC2.
What is the InChIKey of 2-(butanoylamino)-N-butyl-5-morpholin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WBVVAYOGNFGICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-3-5-9-22-20(26)19-16-14-15(24-10-12-27-13-11-24)7-8-17(16)28-21(19)23-18(25)6-4-2/h15H,3-14H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of 2-(butanoylamino)-N-butyl-5-morpholin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-(butanoylamino)-N-butyl-5-morpholin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 407.58 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butanoylamino)-N-butyl-5-morpholin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 146284159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).