2-[[(1S)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H18Cl3N5O4S2 — CID 2133192

IUPAC2-[[(1S)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=S)N[C@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)sc2c1CCCC2
InChIInChI=1S/C19H18Cl3N5O4S2/c20-19(21,22)17(24-15(29)9-5-1-3-7-11(9)27(30)31)26-18(32)25-16-13(14(23)28)10-6-2-4-8-12(10)33-16/h1,3,5,7,17H,2,4,6,8H2,(H2,23,28)(H,24,29)(H2,25,26,32)/t17-/m0/s1
InChIKeySBGNIBXDNXVWKB-KRWDZBQOSA-N
MW550.88 g/mol
LogP4.05
Rot. Bonds6

About 2-[[(1S)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[(1S)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2133192) has the molecular formula C19H18Cl3N5O4S2 and a molecular weight of 550.88 g/mol. Its IUPAC name is 2-[[(1S)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(1S)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2133192
Molecular FormulaC19H18Cl3N5O4S2
Molecular Weight550.88 g/mol
Exact Mass548.99
IUPAC Name2-[[(1S)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=S)N[C@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)sc2c1CCCC2
InChIInChI=1S/C19H18Cl3N5O4S2/c20-19(21,22)17(24-15(29)9-5-1-3-7-11(9)27(30)31)26-18(32)25-16-13(14(23)28)10-6-2-4-8-12(10)33-16/h1,3,5,7,17H,2,4,6,8H2,(H2,23,28)(H,24,29)(H2,25,26,32)/t17-/m0/s1
InChIKeySBGNIBXDNXVWKB-KRWDZBQOSA-N
XLogP4.05
TPSA139.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.88
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2830514
2-[(2-methyl-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4190072
2-nitro-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1380047
2-nitro-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1380050
2-[(2-chlorobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 4592657
(6S)-6-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1021494
3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2829906
2-[(2-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 21234847
2-[2-(2-nitrophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4943749
2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219265
2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 2162689
2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 712897

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[(1S)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2133192) is 2-[[(1S)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[(1S)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[(1S)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=S)N[C@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)sc2c1CCCC2.
What is the InChIKey of 2-[[(1S)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SBGNIBXDNXVWKB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18Cl3N5O4S2/c20-19(21,22)17(24-15(29)9-5-1-3-7-11(9)27(30)31)26-18(32)25-16-13(14(23)28)10-6-2-4-8-12(10)33-16/h1,3,5,7,17H,2,4,6,8H2,(H2,23,28)(H,24,29)(H2,25,26,32)/t17-/m0/s1.
What are the key properties of 2-[[(1S)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[(1S)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 550.88 g/mol, XLogP of 4.05, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2133192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).