ethyl 2-[(2-oxochromene-3-carbonyl)amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate

C21H21NO5S — CID 3144219

IUPACethyl 2-[(2-oxochromene-3-carbonyl)amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(NC(=O)c2cc3ccccc3oc2=O)SC2CCCCC12
InChIInChI=1S/C21H21NO5S/c1-2-26-21(25)17-13-8-4-6-10-16(13)28-19(17)22-18(23)14-11-12-7-3-5-9-15(12)27-20(14)24/h3,5,7,9,11,13,16H,2,4,6,8,10H2,1H3,(H,22,23)
InChIKeyFZUKDOCYMSNRLM-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.60
Rot. Bonds4

About ethyl 2-[(2-oxochromene-3-carbonyl)amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(2-oxochromene-3-carbonyl)amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate (PubChem CID 3144219) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl 2-[(2-oxochromene-3-carbonyl)amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-oxochromene-3-carbonyl)amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate
PubChem CID3144219
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Nameethyl 2-[(2-oxochromene-3-carbonyl)amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(NC(=O)c2cc3ccccc3oc2=O)SC2CCCCC12
InChIInChI=1S/C21H21NO5S/c1-2-26-21(25)17-13-8-4-6-10-16(13)28-19(17)22-18(23)14-11-12-7-3-5-9-15(12)27-20(14)24/h3,5,7,9,11,13,16H,2,4,6,8,10H2,1H3,(H,22,23)
InChIKeyFZUKDOCYMSNRLM-UHFFFAOYSA-N
XLogP3.60
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2-oxochromene-3-carbonyl)amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 599310
ethyl 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 6966081
4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 1188253
ethyl 1-methyl-5-[(2-oxochromene-3-carbonyl)amino]pyrazole-4-carboxylate
CID 108738738
ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 2927308
ethyl 2-[(2-oxochromene-3-carbonyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23767990
ethyl 4-ethyl-2-oxo-6-[(2-oxochromene-3-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42888283
N-(2-hydroxycyclohexyl)-2-oxochromene-3-carboxamide
CID 62365593
N-(3-carbamoyl-2-methylphenyl)-2-oxochromene-3-carboxamide
CID 34584567
ethyl 1-(4-methylphenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate
CID 16839527
ethyl (2E)-3,4-dimethyl-2-[(2-oxochromene-3-carbonyl)carbamothioylimino]-1,3-thiazole-5-carboxylate
CID 16798566
methyl 4-(4-bromophenyl)-5-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 19199830

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-oxochromene-3-carbonyl)amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-oxochromene-3-carbonyl)amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate (CID 3144219) is ethyl 2-[(2-oxochromene-3-carbonyl)amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-oxochromene-3-carbonyl)amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-oxochromene-3-carbonyl)amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate is CCOC(=O)C1=C(NC(=O)c2cc3ccccc3oc2=O)SC2CCCCC12.
What is the InChIKey of ethyl 2-[(2-oxochromene-3-carbonyl)amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FZUKDOCYMSNRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-2-26-21(25)17-13-8-4-6-10-16(13)28-19(17)22-18(23)14-11-12-7-3-5-9-15(12)27-20(14)24/h3,5,7,9,11,13,16H,2,4,6,8,10H2,1H3,(H,22,23).
What are the key properties of ethyl 2-[(2-oxochromene-3-carbonyl)amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(2-oxochromene-3-carbonyl)amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-oxochromene-3-carbonyl)amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3144219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).