N-[3-(chloromethyl)pentan-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C16H24ClNOS — CID 114304496

IUPACN-[3-(chloromethyl)pentan-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCCC(CC)(CCl)NC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C16H24ClNOS/c1-3-16(4-2,11-17)18-15(19)14-10-12-8-6-5-7-9-13(12)20-14/h10H,3-9,11H2,1-2H3,(H,18,19)
InChIKeyKFWYTAIAAKOPCC-UHFFFAOYSA-N
MW313.89 g/mol
LogP4.54
Rot. Bonds5

About N-[3-(chloromethyl)pentan-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-[3-(chloromethyl)pentan-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 114304496) has the molecular formula C16H24ClNOS and a molecular weight of 313.89 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID114304496
Molecular FormulaC16H24ClNOS
Molecular Weight313.89 g/mol
Exact Mass313.13
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCCC(CC)(CCl)NC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C16H24ClNOS/c1-3-16(4-2,11-17)18-15(19)14-10-12-8-6-5-7-9-13(12)20-14/h10H,3-9,11H2,1-2H3,(H,18,19)
InChIKeyKFWYTAIAAKOPCC-UHFFFAOYSA-N
XLogP4.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.89
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119571835
N-(1-hydroxy-2-methylpropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 43391481
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N-(1-hydroxy-2-methylpropan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 43390537
N-(1-amino-2,3-dimethylbutan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 81487088
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-(1-amino-2-cyclopropylpropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide;hydrochloride
CID 119573224
N'-(5-acetylthiophene-2-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9089399
N-(3-hydroxypropyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43390164
N'-pentanoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845764
N-(3-bromo-2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 115364958

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 114304496) is N-[3-(chloromethyl)pentan-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is CCC(CC)(CCl)NC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is KFWYTAIAAKOPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNOS/c1-3-16(4-2,11-17)18-15(19)14-10-12-8-6-5-7-9-13(12)20-14/h10H,3-9,11H2,1-2H3,(H,18,19).
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-[3-(chloromethyl)pentan-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 313.89 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)pentan-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 114304496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).