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

C18H21N3O3S3 — CID 4632647

IUPACmethyl 4,5-dimethyl-2-[(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NNC(=O)c2csc3c2CCCC3)sc(C)c1C
InChIInChI=1S/C18H21N3O3S3/c1-9-10(2)27-16(14(9)17(23)24-3)19-18(25)21-20-15(22)12-8-26-13-7-5-4-6-11(12)13/h8H,4-7H2,1-3H3,(H,20,22)(H2,19,21,25)
InChIKeyQUHNQMDKDRMOOZ-UHFFFAOYSA-N
MW423.59 g/mol
LogP3.72
Rot. Bonds3

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

methyl 4,5-dimethyl-2-[(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)carbamothioylamino]thiophene-3-carboxylate (PubChem CID 4632647) has the molecular formula C18H21N3O3S3 and a molecular weight of 423.59 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)carbamothioylamino]thiophene-3-carboxylate
PubChem CID4632647
Molecular FormulaC18H21N3O3S3
Molecular Weight423.59 g/mol
Exact Mass423.07
IUPAC Namemethyl 4,5-dimethyl-2-[(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NNC(=O)c2csc3c2CCCC3)sc(C)c1C
InChIInChI=1S/C18H21N3O3S3/c1-9-10(2)27-16(14(9)17(23)24-3)19-18(25)21-20-15(22)12-8-26-13-7-5-4-6-11(12)13/h8H,4-7H2,1-3H3,(H,20,22)(H2,19,21,25)
InChIKeyQUHNQMDKDRMOOZ-UHFFFAOYSA-N
XLogP3.72
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 6-methyl-2-[(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3256829
methyl 4,5-dimethyl-2-[(pyridine-4-carbonylamino)carbamothioylamino]thiophene-3-carboxylate
CID 5155338
1-(2-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiourea
CID 18871810
methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5158593
methyl 5-methyl-2-[[[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate
CID 27525933
methyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508602
methyl 2-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17376911
methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508312
methyl 2-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2146403
N'-(5-methylthiophene-3-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
CID 3119755
methyl 4-ethyl-5-methyl-2-[[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate
CID 2205118
ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3585031

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)carbamothioylamino]thiophene-3-carboxylate (CID 4632647) is methyl 4,5-dimethyl-2-[(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)carbamothioylamino]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)NNC(=O)c2csc3c2CCCC3)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is QUHNQMDKDRMOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S3/c1-9-10(2)27-16(14(9)17(23)24-3)19-18(25)21-20-15(22)12-8-26-13-7-5-4-6-11(12)13/h8H,4-7H2,1-3H3,(H,20,22)(H2,19,21,25).
What are the key properties of methyl 4,5-dimethyl-2-[(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)carbamothioylamino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 423.59 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 4632647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).