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

C20H21Cl3N4O2S2 — CID 2830514

IUPAC2-[[2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccccc1C(=O)NC(NC(=S)Nc1sc2c(c1C(N)=O)CCCC2)C(Cl)(Cl)Cl
InChIInChI=1S/C20H21Cl3N4O2S2/c1-10-6-2-3-7-11(10)16(29)25-18(20(21,22)23)27-19(30)26-17-14(15(24)28)12-8-4-5-9-13(12)31-17/h2-3,6-7,18H,4-5,8-9H2,1H3,(H2,24,28)(H,25,29)(H2,26,27,30)
InChIKeyVXAJELGLDVLWNS-UHFFFAOYSA-N
MW519.91 g/mol
LogP4.45
Rot. Bonds5

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

2-[[2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2830514) has the molecular formula C20H21Cl3N4O2S2 and a molecular weight of 519.91 g/mol. Its IUPAC name is 2-[[2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2830514
Molecular FormulaC20H21Cl3N4O2S2
Molecular Weight519.91 g/mol
Exact Mass518.02
IUPAC Name2-[[2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccccc1C(=O)NC(NC(=S)Nc1sc2c(c1C(N)=O)CCCC2)C(Cl)(Cl)Cl
InChIInChI=1S/C20H21Cl3N4O2S2/c1-10-6-2-3-7-11(10)16(29)25-18(20(21,22)23)27-19(30)26-17-14(15(24)28)12-8-4-5-9-13(12)31-17/h2-3,6-7,18H,4-5,8-9H2,1H3,(H2,24,28)(H,25,29)(H2,26,27,30)
InChIKeyVXAJELGLDVLWNS-UHFFFAOYSA-N
XLogP4.45
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.91
LogP ≤ 54.45
H-Bond Donors ≤ 54
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[(1S)-2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2133192
2-[(2-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 21234847
2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 712897
2-[(2-chlorobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 4592657
N-methyl-2-[(2-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 745132
2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2829994
2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2829996
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
methyl N-[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521612
N-[(1R)-1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide
CID 1336841
2-[[2-[4-methyl-3-[[(2-methylbenzoyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126178839
N-[2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]acetamide
CID 2830533

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2830514) is 2-[[2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccccc1C(=O)NC(NC(=S)Nc1sc2c(c1C(N)=O)CCCC2)C(Cl)(Cl)Cl.
What is the InChIKey of 2-[[2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VXAJELGLDVLWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl3N4O2S2/c1-10-6-2-3-7-11(10)16(29)25-18(20(21,22)23)27-19(30)26-17-14(15(24)28)12-8-4-5-9-13(12)31-17/h2-3,6-7,18H,4-5,8-9H2,1H3,(H2,24,28)(H,25,29)(H2,26,27,30).
What are the key properties of 2-[[2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 519.91 g/mol, XLogP of 4.45, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2830514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).