2-(butanoylamino)-N-ethyl-5-formamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H23N3O3S — CID 146284607

IUPAC2-(butanoylamino)-N-ethyl-5-formamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCC(=O)Nc1sc2c(c1C(=O)NCC)CC(NC=O)CC2
InChIInChI=1S/C16H23N3O3S/c1-3-5-13(21)19-16-14(15(22)17-4-2)11-8-10(18-9-20)6-7-12(11)23-16/h9-10H,3-8H2,1-2H3,(H,17,22)(H,18,20)(H,19,21)
InChIKeyMTNCTDWMBIAOIH-UHFFFAOYSA-N
MW337.45 g/mol
LogP1.84
Rot. Bonds7

About 2-(butanoylamino)-N-ethyl-5-formamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-(butanoylamino)-N-ethyl-5-formamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 146284607) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-(butanoylamino)-N-ethyl-5-formamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-(butanoylamino)-N-ethyl-5-formamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID146284607
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name2-(butanoylamino)-N-ethyl-5-formamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCC(=O)Nc1sc2c(c1C(=O)NCC)CC(NC=O)CC2
InChIInChI=1S/C16H23N3O3S/c1-3-5-13(21)19-16-14(15(22)17-4-2)11-8-10(18-9-20)6-7-12(11)23-16/h9-10H,3-8H2,1-2H3,(H,17,22)(H,18,20)(H,19,21)
InChIKeyMTNCTDWMBIAOIH-UHFFFAOYSA-N
XLogP1.84
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(cyclopropanecarbonylamino)-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 153377127
2-(butanoylamino)-N-butyl-5-morpholin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284159
N-butyl-2-(cyclopropanecarbonylamino)-5-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284144
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
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
(5R)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethyl-3,4-dioxocyclobuten-1-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278406
2-(butanoylamino)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171681955
5-(benzylamino)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278458
N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrolidine-3-carboxamide;hydrochloride
CID 154885790
2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3344024

Frequently Asked Questions

What is the IUPAC name of 2-(butanoylamino)-N-ethyl-5-formamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-(butanoylamino)-N-ethyl-5-formamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 146284607) is 2-(butanoylamino)-N-ethyl-5-formamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-(butanoylamino)-N-ethyl-5-formamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-(butanoylamino)-N-ethyl-5-formamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCCC(=O)Nc1sc2c(c1C(=O)NCC)CC(NC=O)CC2.
What is the InChIKey of 2-(butanoylamino)-N-ethyl-5-formamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is MTNCTDWMBIAOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-3-5-13(21)19-16-14(15(22)17-4-2)11-8-10(18-9-20)6-7-12(11)23-16/h9-10H,3-8H2,1-2H3,(H,17,22)(H,18,20)(H,19,21).
What are the key properties of 2-(butanoylamino)-N-ethyl-5-formamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-(butanoylamino)-N-ethyl-5-formamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 337.45 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butanoylamino)-N-ethyl-5-formamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 146284607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).