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

C18H17N3O5S2 — CID 4628661

IUPACmethyl 2-[(3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCCC2
InChIInChI=1S/C18H17N3O5S2/c1-26-17(23)14-12-7-2-3-8-13(12)28-16(14)20-18(27)19-15(22)10-5-4-6-11(9-10)21(24)25/h4-6,9H,2-3,7-8H2,1H3,(H2,19,20,22,27)
InChIKeyOKSNXDOCHZKENA-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.45
Rot. Bonds4

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

methyl 2-[(3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4628661) has the molecular formula C18H17N3O5S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is methyl 2-[(3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4628661
Molecular FormulaC18H17N3O5S2
Molecular Weight419.48 g/mol
Exact Mass419.06
IUPAC Namemethyl 2-[(3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCCC2
InChIInChI=1S/C18H17N3O5S2/c1-26-17(23)14-12-7-2-3-8-13(12)28-16(14)20-18(27)19-15(22)10-5-4-6-11(9-10)21(24)25/h4-6,9H,2-3,7-8H2,1H3,(H2,19,20,22,27)
InChIKeyOKSNXDOCHZKENA-UHFFFAOYSA-N
XLogP3.45
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(4-nitrophenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17299758
propyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4608397
methyl 2-[(4-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23964082
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1107587
methyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1107588
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-[(4-fluorobenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23934088
2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5049440
methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 997654
methyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508602
N-(3-methoxypropyl)-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 31966117
ethyl 2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2292034

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4628661) is methyl 2-[(3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[(3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is OKSNXDOCHZKENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S2/c1-26-17(23)14-12-7-2-3-8-13(12)28-16(14)20-18(27)19-15(22)10-5-4-6-11(9-10)21(24)25/h4-6,9H,2-3,7-8H2,1H3,(H2,19,20,22,27).
What are the key properties of methyl 2-[(3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4628661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).