[(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium

C20H17ClN3OS+ — CID 9263577

IUPAC[(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
SMILESN#Cc1ccsc1NC(=O)C[NH2+][C@@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN3OS/c21-17-8-6-15(7-9-17)19(14-4-2-1-3-5-14)23-13-18(25)24-20-16(12-22)10-11-26-20/h1-11,19,23H,13H2,(H,24,25)/p+1/t19-/m0/s1
InChIKeyNWEYXLVRFJAKML-IBGZPJMESA-O
MW382.90 g/mol
LogP3.56
Rot. Bonds6

About [(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium

[(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium (PubChem CID 9263577) has the molecular formula C20H17ClN3OS+ and a molecular weight of 382.90 g/mol. Its IUPAC name is [(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
PubChem CID9263577
Molecular FormulaC20H17ClN3OS+
Molecular Weight382.90 g/mol
Exact Mass382.08
IUPAC Name[(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
SMILESN#Cc1ccsc1NC(=O)C[NH2+][C@@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN3OS/c21-17-8-6-15(7-9-17)19(14-4-2-1-3-5-14)23-13-18(25)24-20-16(12-22)10-11-26-20/h1-11,19,23H,13H2,(H,24,25)/p+1/t19-/m0/s1
InChIKeyNWEYXLVRFJAKML-IBGZPJMESA-O
XLogP3.56
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium with MolForge

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Related Compounds

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(R)-(4-chlorophenyl)-phenylmethyl]azanium
CID 8891637
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051091
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9377129
4-[(3-cyanothiophen-2-yl)amino]-4-oxo-2-phenylbutanoic acid
CID 45313303
benzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7872782
N-(3-cyanothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9393472
[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 8834270
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8919655
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium
CID 9377850
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-phenylmethyl]azanium
CID 9393426
2-chloro-N-(3-cyanothiophen-2-yl)benzamide
CID 2105085
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051747

Frequently Asked Questions

What is the IUPAC name of [(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium?
The IUPAC name of [(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium (CID 9263577) is [(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium.
What is the SMILES notation for [(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium?
The canonical SMILES for [(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium is N#Cc1ccsc1NC(=O)C[NH2+][C@@H](c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium?
The InChIKey is NWEYXLVRFJAKML-IBGZPJMESA-O. The full InChI is InChI=1S/C20H16ClN3OS/c21-17-8-6-15(7-9-17)19(14-4-2-1-3-5-14)23-13-18(25)24-20-16(12-22)10-11-26-20/h1-11,19,23H,13H2,(H,24,25)/p+1/t19-/m0/s1.
What are the key properties of [(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium?
[(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium has a molecular weight of 382.90 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium is sourced from PubChem (CID 9263577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).