N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C18H21NOS — CID 20881847

IUPACN-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCC(NC(=O)c1csc2c1CCCCC2)c1ccccc1
InChIInChI=1S/C18H21NOS/c1-13(14-8-4-2-5-9-14)19-18(20)16-12-21-17-11-7-3-6-10-15(16)17/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3,(H,19,20)
InChIKeyJZAFHSLOOVGUNO-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.51
Rot. Bonds3

About N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 20881847) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID20881847
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC NameN-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCC(NC(=O)c1csc2c1CCCCC2)c1ccccc1
InChIInChI=1S/C18H21NOS/c1-13(14-8-4-2-5-9-14)19-18(20)16-12-21-17-11-7-3-6-10-15(16)17/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3,(H,19,20)
InChIKeyJZAFHSLOOVGUNO-UHFFFAOYSA-N
XLogP4.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5262669
N-[1-(3-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 51213549
(6S)-6-methyl-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 42107387
N-(2-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6622965
N-[1-(furan-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18110366
N-(3-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43016539
N-(2-hydroxy-2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43394002
(2R)-3-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)propanoic acid
CID 119367338
2-[(2-methylbenzoyl)amino]-N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4545302
N-phenacyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5262680
N-[(2R)-1-hydroxybutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 93041473
N-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 20881828

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 20881847) is N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is CC(NC(=O)c1csc2c1CCCCC2)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is JZAFHSLOOVGUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-13(14-8-4-2-5-9-14)19-18(20)16-12-21-17-11-7-3-6-10-15(16)17/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3,(H,19,20).
What are the key properties of N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 299.44 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 20881847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).