N-(2-chloro-1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C17H18ClNOS — CID 114300255

IUPACN-(2-chloro-1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NC(CCl)c1ccccc1)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H18ClNOS/c18-11-14(12-6-2-1-3-7-12)19-17(20)16-10-13-8-4-5-9-15(13)21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,19,20)
InChIKeyZFCNITYHUPXPGG-UHFFFAOYSA-N
MW319.86 g/mol
LogP4.34
Rot. Bonds4

About N-(2-chloro-1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(2-chloro-1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 114300255) has the molecular formula C17H18ClNOS and a molecular weight of 319.86 g/mol. Its IUPAC name is N-(2-chloro-1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID114300255
Molecular FormulaC17H18ClNOS
Molecular Weight319.86 g/mol
Exact Mass319.08
IUPAC NameN-(2-chloro-1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NC(CCl)c1ccccc1)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H18ClNOS/c18-11-14(12-6-2-1-3-7-12)19-17(20)16-10-13-8-4-5-9-15(13)21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,19,20)
InChIKeyZFCNITYHUPXPGG-UHFFFAOYSA-N
XLogP4.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 54.34
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-(methylamino)-3-oxo-1-phenylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119050725
N-[(1R)-1-phenylethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9032455
(2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 119367305
N-[cyano(phenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 60659268
1-[(1S)-1-phenylethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
CID 27520361
N-(1,3-dihydroxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 65312309
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N-(1-chloro-4-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 106354632
N-[(1S)-1-naphthalen-2-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7899677
N-[(2R)-1-hydroxypropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 79027802
3-oxo-2-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile
CID 43333780
N-(2-chloro-1-phenylethyl)thiophene-2-carboxamide
CID 114300019

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-chloro-1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 114300255) is N-(2-chloro-1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-chloro-1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-chloro-1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(NC(CCl)c1ccccc1)c1cc2c(s1)CCCC2.
What is the InChIKey of N-(2-chloro-1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is ZFCNITYHUPXPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNOS/c18-11-14(12-6-2-1-3-7-12)19-17(20)16-10-13-8-4-5-9-15(13)21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,19,20).
What are the key properties of N-(2-chloro-1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(2-chloro-1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 319.86 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114300255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).