N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-benzothiophene-3-carboxamide

C22H22N2O3S — CID 60537436

IUPACN-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-benzothiophene-3-carboxamide
SMILESO=C(COc1ccc(CCNC(=O)c2csc3ccccc23)cc1)NC1CC1
InChIInChI=1S/C22H22N2O3S/c25-21(24-16-7-8-16)13-27-17-9-5-15(6-10-17)11-12-23-22(26)19-14-28-20-4-2-1-3-18(19)20/h1-6,9-10,14,16H,7-8,11-13H2,(H,23,26)(H,24,25)
InChIKeyALEKRQBPPFATJY-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.53
Rot. Bonds8

About N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-benzothiophene-3-carboxamide

N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-benzothiophene-3-carboxamide (PubChem CID 60537436) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-benzothiophene-3-carboxamide
PubChem CID60537436
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC NameN-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-benzothiophene-3-carboxamide
SMILESO=C(COc1ccc(CCNC(=O)c2csc3ccccc23)cc1)NC1CC1
InChIInChI=1S/C22H22N2O3S/c25-21(24-16-7-8-16)13-27-17-9-5-15(6-10-17)11-12-23-22(26)19-14-28-20-4-2-1-3-18(19)20/h1-6,9-10,14,16H,7-8,11-13H2,(H,23,26)(H,24,25)
InChIKeyALEKRQBPPFATJY-UHFFFAOYSA-N
XLogP3.53
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-2-phenylquinoline-4-carboxamide
CID 52703335
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 47063757
2-(2-cyanophenyl)-N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]benzamide
CID 55893951
1-amino-N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119741706
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide
CID 48579146
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-2-(methylamino)acetamide
CID 119741723
(2R)-2-amino-N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]propanamide
CID 119299388
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 60537505
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-(phenylcarbamoylamino)propanamide
CID 55893945
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-(difluoromethoxy)benzamide
CID 55893056
4-amino-N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]butanamide
CID 119299396
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111006653

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-benzothiophene-3-carboxamide (CID 60537436) is N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-benzothiophene-3-carboxamide is O=C(COc1ccc(CCNC(=O)c2csc3ccccc23)cc1)NC1CC1.
What is the InChIKey of N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-benzothiophene-3-carboxamide?
The InChIKey is ALEKRQBPPFATJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c25-21(24-16-7-8-16)13-27-17-9-5-15(6-10-17)11-12-23-22(26)19-14-28-20-4-2-1-3-18(19)20/h1-6,9-10,14,16H,7-8,11-13H2,(H,23,26)(H,24,25).
What are the key properties of N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-benzothiophene-3-carboxamide?
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-benzothiophene-3-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 60537436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).