ethyl 2-(cyclopropanecarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate

C19H19NO3S — CID 23973069

IUPACethyl 2-(cyclopropanecarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC2)sc2c1CCc1ccccc1-2
InChIInChI=1S/C19H19NO3S/c1-2-23-19(22)15-14-10-9-11-5-3-4-6-13(11)16(14)24-18(15)20-17(21)12-7-8-12/h3-6,12H,2,7-10H2,1H3,(H,20,21)
InChIKeyUXNPOEHXOSHOGQ-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.04
Rot. Bonds4

About ethyl 2-(cyclopropanecarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate

ethyl 2-(cyclopropanecarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate (PubChem CID 23973069) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is ethyl 2-(cyclopropanecarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(cyclopropanecarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
PubChem CID23973069
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Nameethyl 2-(cyclopropanecarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC2)sc2c1CCc1ccccc1-2
InChIInChI=1S/C19H19NO3S/c1-2-23-19(22)15-14-10-9-11-5-3-4-6-13(11)16(14)24-18(15)20-17(21)12-7-8-12/h3-6,12H,2,7-10H2,1H3,(H,20,21)
InChIKeyUXNPOEHXOSHOGQ-UHFFFAOYSA-N
XLogP4.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(2-methoxyacetyl)amino]-4H-indeno[1,2-b]thiophene-3-carboxylate
CID 46094733
methyl 2-[(2-chloroacetyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 91691049
ethyl 2-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23914225
ethyl 2-(3-phenylpropanoylamino)-4H-indeno[1,2-b]thiophene-3-carboxylate
CID 46094939
[1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
CID 23916381
ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate
CID 5201131
ethyl 2-[[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23830042
ethyl 2-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23889473
ethyl 2-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23746228
ethyl (6R)-2-(cyclopropanecarbonylamino)-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92756952
ethyl (6S)-2-(cyclobutanecarbonylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 997752
(1R,2R,3S,4R)-3-[(3-carbamoyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124716477

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropanecarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?
The IUPAC name of ethyl 2-(cyclopropanecarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate (CID 23973069) is ethyl 2-(cyclopropanecarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate.
What is the SMILES notation for ethyl 2-(cyclopropanecarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?
The canonical SMILES for ethyl 2-(cyclopropanecarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate is CCOC(=O)c1c(NC(=O)C2CC2)sc2c1CCc1ccccc1-2.
What is the InChIKey of ethyl 2-(cyclopropanecarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?
The InChIKey is UXNPOEHXOSHOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-2-23-19(22)15-14-10-9-11-5-3-4-6-13(11)16(14)24-18(15)20-17(21)12-7-8-12/h3-6,12H,2,7-10H2,1H3,(H,20,21).
What are the key properties of ethyl 2-(cyclopropanecarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?
ethyl 2-(cyclopropanecarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate has a molecular weight of 341.43 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropanecarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate is sourced from PubChem (CID 23973069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).