benzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium

C24H24N3OS+ — CID 7872782

IUPACbenzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
SMILESN#Cc1c(NC(=O)C[NH2+]C(c2ccccc2)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C24H23N3OS/c25-15-20-19-13-7-8-14-21(19)29-24(20)27-22(28)16-26-23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,23,26H,7-8,13-14,16H2,(H,27,28)/p+1
InChIKeyINILXMUQPLVIQX-UHFFFAOYSA-O
MW402.54 g/mol
LogP3.79
Rot. Bonds6

About benzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium

benzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium (PubChem CID 7872782) has the molecular formula C24H24N3OS+ and a molecular weight of 402.54 g/mol. Its IUPAC name is benzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Namebenzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
PubChem CID7872782
Molecular FormulaC24H24N3OS+
Molecular Weight402.54 g/mol
Exact Mass402.16
IUPAC Namebenzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
SMILESN#Cc1c(NC(=O)C[NH2+]C(c2ccccc2)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C24H23N3OS/c25-15-20-19-13-7-8-14-21(19)29-24(20)27-22(28)16-26-23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,23,26H,7-8,13-14,16H2,(H,27,28)/p+1
InChIKeyINILXMUQPLVIQX-UHFFFAOYSA-O
XLogP3.79
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze benzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-phenylmethyl]azanium
CID 9393426
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3650163
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 3142690
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-phenylsulfanylacetamide
CID 2970530
2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
CID 71300013
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9377097
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9393437
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9397833
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133607
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546

Frequently Asked Questions

What is the IUPAC name of benzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium?
The IUPAC name of benzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium (CID 7872782) is benzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium.
What is the SMILES notation for benzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium?
The canonical SMILES for benzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium is N#Cc1c(NC(=O)C[NH2+]C(c2ccccc2)c2ccccc2)sc2c1CCCC2.
What is the InChIKey of benzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium?
The InChIKey is INILXMUQPLVIQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23N3OS/c25-15-20-19-13-7-8-14-21(19)29-24(20)27-22(28)16-26-23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,23,26H,7-8,13-14,16H2,(H,27,28)/p+1.
What are the key properties of benzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium?
benzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium has a molecular weight of 402.54 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium is sourced from PubChem (CID 7872782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).