ethyl 7-chloro-6-formyl-2-(2-formylpyrrol-1-yl)-4,5-dihydro-1-benzothiophene-3-carboxylate

C17H14ClNO4S — CID 1111963

IUPACethyl 7-chloro-6-formyl-2-(2-formylpyrrol-1-yl)-4,5-dihydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2cccc2C=O)sc2c1CCC(C=O)=C2Cl
InChIInChI=1S/C17H14ClNO4S/c1-2-23-17(22)13-12-6-5-10(8-20)14(18)15(12)24-16(13)19-7-3-4-11(19)9-21/h3-4,7-9H,2,5-6H2,1H3
InChIKeyKIIWFBUCIFQVMY-UHFFFAOYSA-N
MW363.82 g/mol
LogP3.62
Rot. Bonds5

About ethyl 7-chloro-6-formyl-2-(2-formylpyrrol-1-yl)-4,5-dihydro-1-benzothiophene-3-carboxylate

ethyl 7-chloro-6-formyl-2-(2-formylpyrrol-1-yl)-4,5-dihydro-1-benzothiophene-3-carboxylate (PubChem CID 1111963) has the molecular formula C17H14ClNO4S and a molecular weight of 363.82 g/mol. Its IUPAC name is ethyl 7-chloro-6-formyl-2-(2-formylpyrrol-1-yl)-4,5-dihydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-6-formyl-2-(2-formylpyrrol-1-yl)-4,5-dihydro-1-benzothiophene-3-carboxylate
PubChem CID1111963
Molecular FormulaC17H14ClNO4S
Molecular Weight363.82 g/mol
Exact Mass363.03
IUPAC Nameethyl 7-chloro-6-formyl-2-(2-formylpyrrol-1-yl)-4,5-dihydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2cccc2C=O)sc2c1CCC(C=O)=C2Cl
InChIInChI=1S/C17H14ClNO4S/c1-2-23-17(22)13-12-6-5-10(8-20)14(18)15(12)24-16(13)19-7-3-4-11(19)9-21/h3-4,7-9H,2,5-6H2,1H3
InChIKeyKIIWFBUCIFQVMY-UHFFFAOYSA-N
XLogP3.62
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2748353
ethyl 7-chloro-6-formyl-2-[(2-piperidin-1-ylacetyl)amino]-4,5-dihydro-1-benzothiophene-3-carboxylate
CID 1127148
ethyl 7-chloro-6-[(E)-hydroxyiminomethyl]-2-(pentanoylamino)-4,5-dihydro-1-benzothiophene-3-carboxylate
CID 135458665
ethyl 7-benzoyloxyimino-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 1208276
ethyl 1-(4-chlorophenyl)pyrrole-2-carboxylate
CID 170871926
ethyl 2-[[(7R)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92873584
ethyl 4-[[2-(2-formylpyrrol-1-yl)acetyl]amino]benzoate
CID 71683659
diethyl 2,5-dichlorothiophene-3,4-dicarboxylate
CID 102280314
ethyl 6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 118462286
ethyl 6-chloro-3-formyl-2-methylbenzoate
CID 171006023
2,5-dichloro-4,6-bis(ethoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 139767095
ethyl 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 124582736

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-6-formyl-2-(2-formylpyrrol-1-yl)-4,5-dihydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 7-chloro-6-formyl-2-(2-formylpyrrol-1-yl)-4,5-dihydro-1-benzothiophene-3-carboxylate (CID 1111963) is ethyl 7-chloro-6-formyl-2-(2-formylpyrrol-1-yl)-4,5-dihydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-6-formyl-2-(2-formylpyrrol-1-yl)-4,5-dihydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-6-formyl-2-(2-formylpyrrol-1-yl)-4,5-dihydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(-n2cccc2C=O)sc2c1CCC(C=O)=C2Cl.
What is the InChIKey of ethyl 7-chloro-6-formyl-2-(2-formylpyrrol-1-yl)-4,5-dihydro-1-benzothiophene-3-carboxylate?
The InChIKey is KIIWFBUCIFQVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4S/c1-2-23-17(22)13-12-6-5-10(8-20)14(18)15(12)24-16(13)19-7-3-4-11(19)9-21/h3-4,7-9H,2,5-6H2,1H3.
What are the key properties of ethyl 7-chloro-6-formyl-2-(2-formylpyrrol-1-yl)-4,5-dihydro-1-benzothiophene-3-carboxylate?
ethyl 7-chloro-6-formyl-2-(2-formylpyrrol-1-yl)-4,5-dihydro-1-benzothiophene-3-carboxylate has a molecular weight of 363.82 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-6-formyl-2-(2-formylpyrrol-1-yl)-4,5-dihydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1111963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).