5-benzyl-4-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]thiophene-3-carboxamide

C27H31N3O2S2 — CID 54782509

IUPAC5-benzyl-4-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]thiophene-3-carboxamide
SMILESCc1c(Cc2ccccc2)sc(NC(=S)NC(=O)C(C)c2ccc(CC(C)C)cc2)c1C(N)=O
InChIInChI=1S/C27H31N3O2S2/c1-16(2)14-20-10-12-21(13-11-20)17(3)25(32)29-27(33)30-26-23(24(28)31)18(4)22(34-26)15-19-8-6-5-7-9-19/h5-13,16-17H,14-15H2,1-4H3,(H2,28,31)(H2,29,30,32,33)
InChIKeyMWNXSPVJJJFNKQ-UHFFFAOYSA-N
MW493.70 g/mol
LogP5.56
Rot. Bonds8

About 5-benzyl-4-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]thiophene-3-carboxamide

5-benzyl-4-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]thiophene-3-carboxamide (PubChem CID 54782509) has the molecular formula C27H31N3O2S2 and a molecular weight of 493.70 g/mol. Its IUPAC name is 5-benzyl-4-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-4-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]thiophene-3-carboxamide
PubChem CID54782509
Molecular FormulaC27H31N3O2S2
Molecular Weight493.70 g/mol
Exact Mass493.19
IUPAC Name5-benzyl-4-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]thiophene-3-carboxamide
SMILESCc1c(Cc2ccccc2)sc(NC(=S)NC(=O)C(C)c2ccc(CC(C)C)cc2)c1C(N)=O
InChIInChI=1S/C27H31N3O2S2/c1-16(2)14-20-10-12-21(13-11-20)17(3)25(32)29-27(33)30-26-23(24(28)31)18(4)22(34-26)15-19-8-6-5-7-9-19/h5-13,16-17H,14-15H2,1-4H3,(H2,28,31)(H2,29,30,32,33)
InChIKeyMWNXSPVJJJFNKQ-UHFFFAOYSA-N
XLogP5.56
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.70
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide
CID 4636123
5-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylthiophene-3-carboxamide
CID 1010410
5-benzyl-2-[(3-bromobenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
CID 54791757
5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide
CID 4509123
5-benzyl-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 4630980
5-benzyl-2-[(4-tert-butylbenzoyl)amino]-4-methylthiophene-3-carboxamide
CID 1013520
N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 3401255
5-benzyl-4-methyl-2-(tetradecanoylamino)thiophene-3-carboxamide
CID 54789656
5-benzyl-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxamide
CID 1323704
2-(adamantane-1-carbonylamino)-5-benzyl-4-methylthiophene-3-carboxamide
CID 54787416
N-[(2-ethyl-6-methylphenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782467
5-benzyl-2-[[2-(3,4-diethoxyphenyl)acetyl]amino]-4-methylthiophene-3-carboxamide
CID 1293810

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]thiophene-3-carboxamide?
The IUPAC name of 5-benzyl-4-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]thiophene-3-carboxamide (CID 54782509) is 5-benzyl-4-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]thiophene-3-carboxamide.
What is the SMILES notation for 5-benzyl-4-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]thiophene-3-carboxamide?
The canonical SMILES for 5-benzyl-4-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]thiophene-3-carboxamide is Cc1c(Cc2ccccc2)sc(NC(=S)NC(=O)C(C)c2ccc(CC(C)C)cc2)c1C(N)=O.
What is the InChIKey of 5-benzyl-4-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]thiophene-3-carboxamide?
The InChIKey is MWNXSPVJJJFNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S2/c1-16(2)14-20-10-12-21(13-11-20)17(3)25(32)29-27(33)30-26-23(24(28)31)18(4)22(34-26)15-19-8-6-5-7-9-19/h5-13,16-17H,14-15H2,1-4H3,(H2,28,31)(H2,29,30,32,33).
What are the key properties of 5-benzyl-4-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]thiophene-3-carboxamide?
5-benzyl-4-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]thiophene-3-carboxamide has a molecular weight of 493.70 g/mol, XLogP of 5.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]thiophene-3-carboxamide is sourced from PubChem (CID 54782509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).