2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl]acetamide

C19H18Cl3N3OS — CID 7032437

IUPAC2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl]acetamide
SMILESN#Cc1c(N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2
InChIInChI=1S/C19H18Cl3N3OS/c20-19(21,22)18(24-16(26)10-12-6-2-1-3-7-12)25-17-14(11-23)13-8-4-5-9-15(13)27-17/h1-3,6-7,18,25H,4-5,8-10H2,(H,24,26)/t18-/m0/s1
InChIKeyPMYBWSVKMBIJIT-SFHVURJKSA-N
MW442.80 g/mol
LogP4.97
Rot. Bonds5

About 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl]acetamide

2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl]acetamide (PubChem CID 7032437) has the molecular formula C19H18Cl3N3OS and a molecular weight of 442.80 g/mol. Its IUPAC name is 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl]acetamide.

Molecular Properties

Compound Name2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl]acetamide
PubChem CID7032437
Molecular FormulaC19H18Cl3N3OS
Molecular Weight442.80 g/mol
Exact Mass441.02
IUPAC Name2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl]acetamide
SMILESN#Cc1c(N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2
InChIInChI=1S/C19H18Cl3N3OS/c20-19(21,22)18(24-16(26)10-12-6-2-1-3-7-12)25-17-14(11-23)13-8-4-5-9-15(13)27-17/h1-3,6-7,18,25H,4-5,8-10H2,(H,24,26)/t18-/m0/s1
InChIKeyPMYBWSVKMBIJIT-SFHVURJKSA-N
XLogP4.97
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.80
LogP ≤ 54.97
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[2,2,2-trichloro-1-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]ethyl]propanamide
CID 3607339
methyl 2-[[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1098568
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
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-(4-fluorophenyl)acetamide
CID 7597202
N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]butanamide
CID 26723402
N-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-2-phenylethyl]furan-2-carboxamide
CID 3106356
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
(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
2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
CID 71300013
N-[2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]acetamide
CID 2830533
benzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7872782

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl]acetamide?
The IUPAC name of 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) is 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl]acetamide.
What is the SMILES notation for 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl]acetamide?
The canonical SMILES for 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl]acetamide is N#Cc1c(N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2.
What is the InChIKey of 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl]acetamide?
The InChIKey is PMYBWSVKMBIJIT-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18Cl3N3OS/c20-19(21,22)18(24-16(26)10-12-6-2-1-3-7-12)25-17-14(11-23)13-8-4-5-9-15(13)27-17/h1-3,6-7,18,25H,4-5,8-10H2,(H,24,26)/t18-/m0/s1.
What are the key properties of 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl]acetamide?
2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl]acetamide has a molecular weight of 442.80 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl]acetamide is sourced from PubChem (CID 7032437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).