(E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide

C21H19Cl3N4OS2 — CID 2135077

IUPAC(E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide
SMILESN#Cc1c(NC(=S)N[C@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2
InChIInChI=1S/C21H19Cl3N4OS2/c22-21(23,24)19(26-17(29)11-10-13-6-2-1-3-7-13)28-20(30)27-18-15(12-25)14-8-4-5-9-16(14)31-18/h1-3,6-7,10-11,19H,4-5,8-9H2,(H,26,29)(H2,27,28,30)/b11-10+/t19-/m0/s1
InChIKeySAMARFHZEGYCIT-VYENPZKTSA-N
MW513.90 g/mol
LogP5.31
Rot. Bonds5

About (E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide

(E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide (PubChem CID 2135077) has the molecular formula C21H19Cl3N4OS2 and a molecular weight of 513.90 g/mol. Its IUPAC name is (E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide
PubChem CID2135077
Molecular FormulaC21H19Cl3N4OS2
Molecular Weight513.90 g/mol
Exact Mass512.01
IUPAC Name(E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide
SMILESN#Cc1c(NC(=S)N[C@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2
InChIInChI=1S/C21H19Cl3N4OS2/c22-21(23,24)19(26-17(29)11-10-13-6-2-1-3-7-13)28-20(30)27-18-15(12-25)14-8-4-5-9-16(14)31-18/h1-3,6-7,10-11,19H,4-5,8-9H2,(H,26,29)(H2,27,28,30)/b11-10+/t19-/m0/s1
InChIKeySAMARFHZEGYCIT-VYENPZKTSA-N
XLogP5.31
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.90
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide 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

3-phenyl-N-[2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide
CID 2830507
N-[2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]acetamide
CID 2830533
N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]butanamide
CID 26723402
(Z)-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 92903820
N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,3-diphenylprop-2-enamide
CID 4134329
(Z)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 92897211
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1069075
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 99140695
2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl]acetamide
CID 7032437
(E)-N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide
CID 66942424
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4569283
2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
CID 71300013

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide (CID 2135077) is (E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide is N#Cc1c(NC(=S)N[C@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2.
What is the InChIKey of (E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide?
The InChIKey is SAMARFHZEGYCIT-VYENPZKTSA-N. The full InChI is InChI=1S/C21H19Cl3N4OS2/c22-21(23,24)19(26-17(29)11-10-13-6-2-1-3-7-13)28-20(30)27-18-15(12-25)14-8-4-5-9-16(14)31-18/h1-3,6-7,10-11,19H,4-5,8-9H2,(H,26,29)(H2,27,28,30)/b11-10+/t19-/m0/s1.
What are the key properties of (E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide?
(E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide has a molecular weight of 513.90 g/mol, XLogP of 5.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide is sourced from PubChem (CID 2135077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).