N-[2-(1-benzothiophen-3-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide

C20H19NO2S — CID 87005642

IUPACN-[2-(1-benzothiophen-3-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(NCCc1csc2ccccc12)C1COc2ccccc2C1
InChIInChI=1S/C20H19NO2S/c22-20(16-11-14-5-1-3-7-18(14)23-12-16)21-10-9-15-13-24-19-8-4-2-6-17(15)19/h1-8,13,16H,9-12H2,(H,21,22)
InChIKeyVPGHXHQEONXRKY-UHFFFAOYSA-N
MW337.44 g/mol
LogP3.81
Rot. Bonds4

About N-[2-(1-benzothiophen-3-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide

N-[2-(1-benzothiophen-3-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 87005642) has the molecular formula C20H19NO2S and a molecular weight of 337.44 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID87005642
Molecular FormulaC20H19NO2S
Molecular Weight337.44 g/mol
Exact Mass337.11
IUPAC NameN-[2-(1-benzothiophen-3-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(NCCc1csc2ccccc12)C1COc2ccccc2C1
InChIInChI=1S/C20H19NO2S/c22-20(16-11-14-5-1-3-7-18(14)23-12-16)21-10-9-15-13-24-19-8-4-2-6-17(15)19/h1-8,13,16H,9-12H2,(H,21,22)
InChIKeyVPGHXHQEONXRKY-UHFFFAOYSA-N
XLogP3.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1-benzothiophen-3-yl)ethyl]cyclohexanecarboxamide
CID 87005605
N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578103
N-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 106843420
(3R)-N-benzyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 9243365
N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679
4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid
CID 43241764
(3S)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97281473
(3R)-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97273369
(3S)-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97273370
N-(3-cyanopropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 63589285
6-(3,4-dihydro-2H-chromene-3-carbonylamino)hexanoic acid
CID 43241983
N-(cyclopropylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 175826677

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 87005642) is N-[2-(1-benzothiophen-3-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide is O=C(NCCc1csc2ccccc12)C1COc2ccccc2C1.
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is VPGHXHQEONXRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S/c22-20(16-11-14-5-1-3-7-18(14)23-12-16)21-10-9-15-13-24-19-8-4-2-6-17(15)19/h1-8,13,16H,9-12H2,(H,21,22).
What are the key properties of N-[2-(1-benzothiophen-3-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
N-[2-(1-benzothiophen-3-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 337.44 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-3-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 87005642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).