N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(S)-furan-2-yl(phenyl)methyl]amino]propanamide

C23H23N3O2S — CID 8755854

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(S)-furan-2-yl(phenyl)methyl]amino]propanamide
SMILESN#Cc1c(NC(=O)CCN[C@@H](c2ccccc2)c2ccco2)sc2c1CCCC2
InChIInChI=1S/C23H23N3O2S/c24-15-18-17-9-4-5-11-20(17)29-23(18)26-21(27)12-13-25-22(19-10-6-14-28-19)16-7-2-1-3-8-16/h1-3,6-8,10,14,22,25H,4-5,9,11-13H2,(H,26,27)/t22-/m0/s1
InChIKeyUBQDKFMYLWNGRM-QFIPXVFZSA-N
MW405.52 g/mol
LogP4.80
Rot. Bonds7

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(S)-furan-2-yl(phenyl)methyl]amino]propanamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(S)-furan-2-yl(phenyl)methyl]amino]propanamide (PubChem CID 8755854) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(S)-furan-2-yl(phenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(S)-furan-2-yl(phenyl)methyl]amino]propanamide
PubChem CID8755854
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(S)-furan-2-yl(phenyl)methyl]amino]propanamide
SMILESN#Cc1c(NC(=O)CCN[C@@H](c2ccccc2)c2ccco2)sc2c1CCCC2
InChIInChI=1S/C23H23N3O2S/c24-15-18-17-9-4-5-11-20(17)29-23(18)26-21(27)12-13-25-22(19-10-6-14-28-19)16-7-2-1-3-8-16/h1-3,6-8,10,14,22,25H,4-5,9,11-13H2,(H,26,27)/t22-/m0/s1
InChIKeyUBQDKFMYLWNGRM-QFIPXVFZSA-N
XLogP4.80
TPSA78.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(S)-furan-2-yl(phenyl)methyl]amino]propanamide with MolForge

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(R)-furan-2-yl(phenyl)methyl]amino]propanamide
CID 8755856
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide
CID 8696298
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3650163
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9393437
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
benzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7872782
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
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[furan-2-ylmethyl(methyl)amino]propanamide
CID 24589152
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 2441320

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(S)-furan-2-yl(phenyl)methyl]amino]propanamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(S)-furan-2-yl(phenyl)methyl]amino]propanamide (CID 8755854) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(S)-furan-2-yl(phenyl)methyl]amino]propanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(S)-furan-2-yl(phenyl)methyl]amino]propanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(S)-furan-2-yl(phenyl)methyl]amino]propanamide is N#Cc1c(NC(=O)CCN[C@@H](c2ccccc2)c2ccco2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(S)-furan-2-yl(phenyl)methyl]amino]propanamide?
The InChIKey is UBQDKFMYLWNGRM-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23N3O2S/c24-15-18-17-9-4-5-11-20(17)29-23(18)26-21(27)12-13-25-22(19-10-6-14-28-19)16-7-2-1-3-8-16/h1-3,6-8,10,14,22,25H,4-5,9,11-13H2,(H,26,27)/t22-/m0/s1.
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(S)-furan-2-yl(phenyl)methyl]amino]propanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(S)-furan-2-yl(phenyl)methyl]amino]propanamide has a molecular weight of 405.52 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(S)-furan-2-yl(phenyl)methyl]amino]propanamide is sourced from PubChem (CID 8755854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).