methyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C18H19N3O3S2 — CID 4508602

IUPACmethyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NNC(=O)c2cccc(C)c2)sc2c1CCC2
InChIInChI=1S/C18H19N3O3S2/c1-10-5-3-6-11(9-10)15(22)20-21-18(25)19-16-14(17(23)24-2)12-7-4-8-13(12)26-16/h3,5-6,9H,4,7-8H2,1-2H3,(H,20,22)(H2,19,21,25)
InChIKeyPASGYNNVDWCNCS-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.96
Rot. Bonds3

About methyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4508602) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is methyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4508602
Molecular FormulaC18H19N3O3S2
Molecular Weight389.50 g/mol
Exact Mass389.09
IUPAC Namemethyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NNC(=O)c2cccc(C)c2)sc2c1CCC2
InChIInChI=1S/C18H19N3O3S2/c1-10-5-3-6-11(9-10)15(22)20-21-18(25)19-16-14(17(23)24-2)12-7-4-8-13(12)26-16/h3,5-6,9H,4,7-8H2,1-2H3,(H,20,22)(H2,19,21,25)
InChIKeyPASGYNNVDWCNCS-UHFFFAOYSA-N
XLogP2.96
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
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-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8660198
methyl 2-[(3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4628661
methyl 2-[[(2-phenoxyacetyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508592
methyl 2-[(4-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23964082
methyl 2-[(2,4,6-trimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 718811
methyl 2-[(3-bromobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1184473
methyl 2-[(2-carbamoylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17299558
methyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7267113
N-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7203077

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4508602) is methyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)NNC(=O)c2cccc(C)c2)sc2c1CCC2.
What is the InChIKey of methyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is PASGYNNVDWCNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c1-10-5-3-6-11(9-10)15(22)20-21-18(25)19-16-14(17(23)24-2)12-7-4-8-13(12)26-16/h3,5-6,9H,4,7-8H2,1-2H3,(H,20,22)(H2,19,21,25).
What are the key properties of methyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4508602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).