2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C21H23N3O4S2 — CID 110829489

IUPAC2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(NCC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)sc2c1CCCC2
InChIInChI=1S/C21H23N3O4S2/c22-13-18-17-6-1-2-7-20(17)29-21(18)23-14-19(25)15-4-3-5-16(12-15)30(26,27)24-8-10-28-11-9-24/h3-5,12,23H,1-2,6-11,14H2
InChIKeyYDKRGFIOBKLZRO-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.81
Rot. Bonds6

About 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 110829489) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID110829489
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(NCC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)sc2c1CCCC2
InChIInChI=1S/C21H23N3O4S2/c22-13-18-17-6-1-2-7-20(17)29-21(18)23-14-19(25)15-4-3-5-16(12-15)30(26,27)24-8-10-28-11-9-24/h3-5,12,23H,1-2,6-11,14H2
InChIKeyYDKRGFIOBKLZRO-UHFFFAOYSA-N
XLogP2.81
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 110828116
1-(3-morpholin-4-ylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
CID 110829610
2-(2,6-dimethylanilino)-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824761
2-(4-morpholin-4-ylsulfonylanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828945
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-morpholin-4-ylsulfonylthiophene-2-carboxamide
CID 27261862
N-(3-methoxypropyl)-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 110828950
1-(3-morpholin-4-ylsulfonylphenyl)-2-(1,3-thiazol-2-ylamino)ethanone
CID 110824781
2-(benzylamino)-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824752
N-(4-methoxyphenyl)-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 71244041
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
CID 110829196
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-sulfamoylbenzamide
CID 25044635
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 2330284

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 110829489) is 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(NCC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)sc2c1CCCC2.
What is the InChIKey of 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is YDKRGFIOBKLZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c22-13-18-17-6-1-2-7-20(17)29-21(18)23-14-19(25)15-4-3-5-16(12-15)30(26,27)24-8-10-28-11-9-24/h3-5,12,23H,1-2,6-11,14H2.
What are the key properties of 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 445.57 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 110829489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).