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

C27H39N3O4S — CID 146284097

IUPAC2-(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
SMILESCCCCNC(=O)c1c(NC(=O)CCC)sc2c1CC(C(=O)NCCC1(C)C=CC(O)=CC1)CC2
InChIInChI=1S/C27H39N3O4S/c1-4-6-15-28-25(34)23-20-17-18(8-9-21(20)35-26(23)30-22(32)7-5-2)24(33)29-16-14-27(3)12-10-19(31)11-13-27/h10-12,18,31H,4-9,13-17H2,1-3H3,(H,28,34)(H,29,33)(H,30,32)
InChIKeyOIRBPYSTSPTNMI-UHFFFAOYSA-N
MW501.69 g/mol
LogP5.04
Rot. Bonds11

About 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

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 (PubChem CID 146284097) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID146284097
Molecular FormulaC27H39N3O4S
Molecular Weight501.69 g/mol
Exact Mass501.27
IUPAC Name2-(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
SMILESCCCCNC(=O)c1c(NC(=O)CCC)sc2c1CC(C(=O)NCCC1(C)C=CC(O)=CC1)CC2
InChIInChI=1S/C27H39N3O4S/c1-4-6-15-28-25(34)23-20-17-18(8-9-21(20)35-26(23)30-22(32)7-5-2)24(33)29-16-14-27(3)12-10-19(31)11-13-27/h10-12,18,31H,4-9,13-17H2,1-3H3,(H,28,34)(H,29,33)(H,30,32)
InChIKeyOIRBPYSTSPTNMI-UHFFFAOYSA-N
XLogP5.04
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.69
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-(butanoylamino)-N-butyl-5-morpholin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284159
3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide
CID 146284062
2-(butanoylamino)-N-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxamide
CID 146284583
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-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68904040
2-(butanoylamino)-N-ethyl-5-formamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284607
N-butyl-2-(cyclopropanecarbonylamino)-5-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284144
3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-[3-(5-oxopyrrolidin-3-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide
CID 146284145
5-amino-2-(cyclopropanecarbonylamino)-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 153377127
2-N-[3-(pentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]cyclohexane-1,2-dicarboxamide
CID 167066271
N-butyl-2-[(2-naphthalen-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7536904
N-butyl-2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284176

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCNC(=O)c1c(NC(=O)CCC)sc2c1CC(C(=O)NCCC1(C)C=CC(O)=CC1)CC2.
What is the InChIKey of 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?
The InChIKey is OIRBPYSTSPTNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-4-6-15-28-25(34)23-20-17-18(8-9-21(20)35-26(23)30-22(32)7-5-2)24(33)29-16-14-27(3)12-10-19(31)11-13-27/h10-12,18,31H,4-9,13-17H2,1-3H3,(H,28,34)(H,29,33)(H,30,32).
What are the key properties of 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?
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 has a molecular weight of 501.69 g/mol, XLogP of 5.04, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146284097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).