N-[2-(3-chlorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

C17H18ClNO2S — CID 139768814

IUPACN-[2-(3-chlorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESO=C(NCC(O)c1cccc(Cl)c1)C1CCc2sccc2C1
InChIInChI=1S/C17H18ClNO2S/c18-14-3-1-2-11(9-14)15(20)10-19-17(21)13-4-5-16-12(8-13)6-7-22-16/h1-3,6-7,9,13,15,20H,4-5,8,10H2,(H,19,21)
InChIKeyZOQVJTRQZBCFKT-UHFFFAOYSA-N
MW335.86 g/mol
LogP3.36
Rot. Bonds4

About N-[2-(3-chlorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

N-[2-(3-chlorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (PubChem CID 139768814) has the molecular formula C17H18ClNO2S and a molecular weight of 335.86 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
PubChem CID139768814
Molecular FormulaC17H18ClNO2S
Molecular Weight335.86 g/mol
Exact Mass335.07
IUPAC NameN-[2-(3-chlorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESO=C(NCC(O)c1cccc(Cl)c1)C1CCc2sccc2C1
InChIInChI=1S/C17H18ClNO2S/c18-14-3-1-2-11(9-14)15(20)10-19-17(21)13-4-5-16-12(8-13)6-7-22-16/h1-3,6-7,9,13,15,20H,4-5,8,10H2,(H,19,21)
InChIKeyZOQVJTRQZBCFKT-UHFFFAOYSA-N
XLogP3.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]cyclohexanecarboxamide
CID 51941928
N-(2-hydroxy-2-thiophen-3-ylethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 106436158
1-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(1,3-thiazol-2-yl)urea
CID 94024697
N-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]cyclopropanecarboxamide
CID 96501089
N-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]cyclopentanecarboxamide
CID 100695751
2-amino-N-[2-(3-chlorophenyl)-2-hydroxyethyl]acetamide;hydrochloride
CID 119287112
N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]pyridine-4-carboxamide
CID 51725997
N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]pyridine-4-carboxamide
CID 51725998
1-(3-chlorophenyl)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-ol
CID 62624190
N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-methylpiperidine-4-carboxamide
CID 111539033
1-(3-chlorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)ethanol
CID 15718633
(1R)-N-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide
CID 100696828

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (CID 139768814) is N-[2-(3-chlorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is O=C(NCC(O)c1cccc(Cl)c1)C1CCc2sccc2C1.
What is the InChIKey of N-[2-(3-chlorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The InChIKey is ZOQVJTRQZBCFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2S/c18-14-3-1-2-11(9-14)15(20)10-19-17(21)13-4-5-16-12(8-13)6-7-22-16/h1-3,6-7,9,13,15,20H,4-5,8,10H2,(H,19,21).
What are the key properties of N-[2-(3-chlorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
N-[2-(3-chlorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide has a molecular weight of 335.86 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 139768814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).