5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide

C23H20ClN3O2S2 — CID 4509123

IUPAC5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide
SMILESCc1c(Cc2ccccc2)sc(NC(=S)NC(=O)C=Cc2ccccc2Cl)c1C(N)=O
InChIInChI=1S/C23H20ClN3O2S2/c1-14-18(13-15-7-3-2-4-8-15)31-22(20(14)21(25)29)27-23(30)26-19(28)12-11-16-9-5-6-10-17(16)24/h2-12H,13H2,1H3,(H2,25,29)(H2,26,27,28,30)
InChIKeyNYJMUQWEBSKVLA-UHFFFAOYSA-N
MW470.02 g/mol
LogP4.93
Rot. Bonds6

About 5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide

5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide (PubChem CID 4509123) has the molecular formula C23H20ClN3O2S2 and a molecular weight of 470.02 g/mol. Its IUPAC name is 5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide
PubChem CID4509123
Molecular FormulaC23H20ClN3O2S2
Molecular Weight470.02 g/mol
Exact Mass469.07
IUPAC Name5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide
SMILESCc1c(Cc2ccccc2)sc(NC(=S)NC(=O)C=Cc2ccccc2Cl)c1C(N)=O
InChIInChI=1S/C23H20ClN3O2S2/c1-14-18(13-15-7-3-2-4-8-15)31-22(20(14)21(25)29)27-23(30)26-19(28)12-11-16-9-5-6-10-17(16)24/h2-12H,13H2,1H3,(H2,25,29)(H2,26,27,28,30)
InChIKeyNYJMUQWEBSKVLA-UHFFFAOYSA-N
XLogP4.93
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.02
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 4506502
N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide
CID 4631871
4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 687585
5-benzyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 1192055
5-benzyl-2-[(3-bromobenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
CID 54791757
5-benzyl-4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide
CID 1178231
5-benzyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 1303900
ethyl 2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4508704
5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide
CID 4636123
5-benzyl-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 4630980
5-benzyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 1276315
N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 3401255

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide?
The IUPAC name of 5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide (CID 4509123) is 5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for 5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide?
The canonical SMILES for 5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide is Cc1c(Cc2ccccc2)sc(NC(=S)NC(=O)C=Cc2ccccc2Cl)c1C(N)=O.
What is the InChIKey of 5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide?
The InChIKey is NYJMUQWEBSKVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2S2/c1-14-18(13-15-7-3-2-4-8-15)31-22(20(14)21(25)29)27-23(30)26-19(28)12-11-16-9-5-6-10-17(16)24/h2-12H,13H2,1H3,(H2,25,29)(H2,26,27,28,30).
What are the key properties of 5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide?
5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide has a molecular weight of 470.02 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 4509123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).