ethyl 2-[(2-oxochromene-3-carbonyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C21H18N2O5S2 — CID 23767990

IUPACethyl 2-[(2-oxochromene-3-carbonyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2cc3ccccc3oc2=O)sc2c1CCC2
InChIInChI=1S/C21H18N2O5S2/c1-2-27-20(26)16-12-7-5-9-15(12)30-18(16)23-21(29)22-17(24)13-10-11-6-3-4-8-14(11)28-19(13)25/h3-4,6,8,10H,2,5,7,9H2,1H3,(H2,22,23,24,29)
InChIKeyPWTKQAIYNQOWTP-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.65
Rot. Bonds4

About ethyl 2-[(2-oxochromene-3-carbonyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[(2-oxochromene-3-carbonyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 23767990) has the molecular formula C21H18N2O5S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is ethyl 2-[(2-oxochromene-3-carbonyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-oxochromene-3-carbonyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID23767990
Molecular FormulaC21H18N2O5S2
Molecular Weight442.52 g/mol
Exact Mass442.07
IUPAC Nameethyl 2-[(2-oxochromene-3-carbonyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2cc3ccccc3oc2=O)sc2c1CCC2
InChIInChI=1S/C21H18N2O5S2/c1-2-27-20(26)16-12-7-5-9-15(12)30-18(16)23-21(29)22-17(24)13-10-11-6-3-4-8-14(11)28-19(13)25/h3-4,6,8,10H,2,5,7,9H2,1H3,(H2,22,23,24,29)
InChIKeyPWTKQAIYNQOWTP-UHFFFAOYSA-N
XLogP3.65
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2-oxochromene-3-carbonyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 6966081
ethyl 2-[(2-iminochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19572149
ethyl 2-[(4-benzoylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4150620
ethyl 2-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17355932
ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1420371
ethyl 2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4954588
ethyl 2-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1336952
ethyl 2-(benzylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2861814
diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 599310
ethyl 2-(naphthalene-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1049875
ethyl 2-(anthracene-9-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23876539
ethyl 2-(3-phenylprop-2-enoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4153160

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-oxochromene-3-carbonyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-oxochromene-3-carbonyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 23767990) is ethyl 2-[(2-oxochromene-3-carbonyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-oxochromene-3-carbonyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-oxochromene-3-carbonyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(=O)c2cc3ccccc3oc2=O)sc2c1CCC2.
What is the InChIKey of ethyl 2-[(2-oxochromene-3-carbonyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is PWTKQAIYNQOWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S2/c1-2-27-20(26)16-12-7-5-9-15(12)30-18(16)23-21(29)22-17(24)13-10-11-6-3-4-8-14(11)28-19(13)25/h3-4,6,8,10H,2,5,7,9H2,1H3,(H2,22,23,24,29).
What are the key properties of ethyl 2-[(2-oxochromene-3-carbonyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[(2-oxochromene-3-carbonyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-oxochromene-3-carbonyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 23767990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).