N-[3-(aminomethyl)pentan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride

C15H25ClN2OS — CID 119571835

IUPACN-[3-(aminomethyl)pentan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)c1cc2c(s1)CCCC2.Cl
InChIInChI=1S/C15H24N2OS.ClH/c1-3-15(4-2,10-16)17-14(18)13-9-11-7-5-6-8-12(11)19-13;/h9H,3-8,10,16H2,1-2H3,(H,17,18);1H
InChIKeyZDIWUOPIRUUMFQ-UHFFFAOYSA-N
MW316.90 g/mol
LogP3.30
Rot. Bonds5

About N-[3-(aminomethyl)pentan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride (PubChem CID 119571835) has the molecular formula C15H25ClN2OS and a molecular weight of 316.90 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride
PubChem CID119571835
Molecular FormulaC15H25ClN2OS
Molecular Weight316.90 g/mol
Exact Mass316.14
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)c1cc2c(s1)CCCC2.Cl
InChIInChI=1S/C15H24N2OS.ClH/c1-3-15(4-2,10-16)17-14(18)13-9-11-7-5-6-8-12(11)19-13;/h9H,3-8,10,16H2,1-2H3,(H,17,18);1H
InChIKeyZDIWUOPIRUUMFQ-UHFFFAOYSA-N
XLogP3.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.90
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(chloromethyl)pentan-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 114304496
N-(1-amino-2-cyclopropylpropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide;hydrochloride
CID 119573224
N-(1-amino-2,3-dimethylbutan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 81487088
N-(1-hydroxy-2-methylpropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 43391481
N-(1-hydroxy-2-methylpropan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 43390537
N-butan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 60629228
N-ethyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 39903793
N-[(2R)-1-hydroxypropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 79027802
N-[(2R)-3,3-dimethylbutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1247016
N-[(2R)-1-aminopropan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 104872897
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N-(1-hydroxybutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43390395

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride (CID 119571835) is N-[3-(aminomethyl)pentan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride is CCC(CC)(CN)NC(=O)c1cc2c(s1)CCCC2.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride?
The InChIKey is ZDIWUOPIRUUMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS.ClH/c1-3-15(4-2,10-16)17-14(18)13-9-11-7-5-6-8-12(11)19-13;/h9H,3-8,10,16H2,1-2H3,(H,17,18);1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride has a molecular weight of 316.90 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 119571835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).