methyl 6-methyl-2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H26N2O5S2 — CID 19678032

IUPACmethyl 6-methyl-2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2cc(OC)c(OC)c(OC)c2)sc2c1CCC(C)C2
InChIInChI=1S/C21H26N2O5S2/c1-11-6-7-13-16(8-11)30-19(17(13)20(24)28-5)23-21(29)22-12-9-14(25-2)18(27-4)15(10-12)26-3/h9-11H,6-8H2,1-5H3,(H2,22,23,29)
InChIKeyCKCHMAFDEMQDBD-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.49
Rot. Bonds6

About methyl 6-methyl-2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-methyl-2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19678032) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is methyl 6-methyl-2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19678032
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Namemethyl 6-methyl-2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2cc(OC)c(OC)c(OC)c2)sc2c1CCC(C)C2
InChIInChI=1S/C21H26N2O5S2/c1-11-6-7-13-16(8-11)30-19(17(13)20(24)28-5)23-21(29)22-12-9-14(25-2)18(27-4)15(10-12)26-3/h9-11H,6-8H2,1-5H3,(H2,22,23,29)
InChIKeyCKCHMAFDEMQDBD-UHFFFAOYSA-N
XLogP4.49
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-methyl-2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-(cyclopropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3259126
methyl 2-[(4-bromo-3-chlorophenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19687669
2-[4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]phenyl]acetic acid
CID 19649127
methyl 2-[(2-hydroxy-4-methylphenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17381175
methyl 6-methyl-2-[(2-methylcyclohexyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19652609
ethyl 6-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2815051
methyl (6R)-2-[(2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219260
methyl 6-methyl-2-(thiophene-2-carbonylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19187832
methyl 2-(benzhydrylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19651979
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19648855
4-[[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]methyl]benzoic acid
CID 19649063
dimethyl 3-methyl-5-[(3,4,5-trimethoxyphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 19678046

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-methyl-2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19678032) is methyl 6-methyl-2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2cc(OC)c(OC)c(OC)c2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 6-methyl-2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is CKCHMAFDEMQDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-11-6-7-13-16(8-11)30-19(17(13)20(24)28-5)23-21(29)22-12-9-14(25-2)18(27-4)15(10-12)26-3/h9-11H,6-8H2,1-5H3,(H2,22,23,29).
What are the key properties of methyl 6-methyl-2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-methyl-2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19678032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).