ethyl 7-chloro-6-formyl-2-[(2-piperidin-1-ylacetyl)amino]-4,5-dihydro-1-benzothiophene-3-carboxylate

C19H23ClN2O4S — CID 1127148

IUPACethyl 7-chloro-6-formyl-2-[(2-piperidin-1-ylacetyl)amino]-4,5-dihydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCCCC2)sc2c1CCC(C=O)=C2Cl
InChIInChI=1S/C19H23ClN2O4S/c1-2-26-19(25)15-13-7-6-12(11-23)16(20)17(13)27-18(15)21-14(24)10-22-8-4-3-5-9-22/h11H,2-10H2,1H3,(H,21,24)
InChIKeyLWSSHVLRHFRXIX-UHFFFAOYSA-N
MW410.92 g/mol
LogP3.44
Rot. Bonds6

About ethyl 7-chloro-6-formyl-2-[(2-piperidin-1-ylacetyl)amino]-4,5-dihydro-1-benzothiophene-3-carboxylate

ethyl 7-chloro-6-formyl-2-[(2-piperidin-1-ylacetyl)amino]-4,5-dihydro-1-benzothiophene-3-carboxylate (PubChem CID 1127148) has the molecular formula C19H23ClN2O4S and a molecular weight of 410.92 g/mol. Its IUPAC name is ethyl 7-chloro-6-formyl-2-[(2-piperidin-1-ylacetyl)amino]-4,5-dihydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-6-formyl-2-[(2-piperidin-1-ylacetyl)amino]-4,5-dihydro-1-benzothiophene-3-carboxylate
PubChem CID1127148
Molecular FormulaC19H23ClN2O4S
Molecular Weight410.92 g/mol
Exact Mass410.11
IUPAC Nameethyl 7-chloro-6-formyl-2-[(2-piperidin-1-ylacetyl)amino]-4,5-dihydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCCCC2)sc2c1CCC(C=O)=C2Cl
InChIInChI=1S/C19H23ClN2O4S/c1-2-26-19(25)15-13-7-6-12(11-23)16(20)17(13)27-18(15)21-14(24)10-22-8-4-3-5-9-22/h11H,2-10H2,1H3,(H,21,24)
InChIKeyLWSSHVLRHFRXIX-UHFFFAOYSA-N
XLogP3.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.92
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 7-chloro-6-formyl-2-[(2-piperidin-1-ylacetyl)amino]-4,5-dihydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 7-chloro-6-[(E)-hydroxyiminomethyl]-2-(pentanoylamino)-4,5-dihydro-1-benzothiophene-3-carboxylate
CID 135458665
ethyl 6-methyl-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792073
ethyl 6-benzyl-2-[(2-piperidin-1-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 10388594
ethyl 2-[[2-(azocan-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5110466
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 8895672
ethyl 7-chloro-6-formyl-2-(2-formylpyrrol-1-yl)-4,5-dihydro-1-benzothiophene-3-carboxylate
CID 1111963
ethyl 2-[[2-[4-(azepane-1-carbonyl)piperidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 26666500
methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2655336
ethyl 2-(3-piperidin-1-ylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1045318
ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22198181
methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197541
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17265547

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-6-formyl-2-[(2-piperidin-1-ylacetyl)amino]-4,5-dihydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 7-chloro-6-formyl-2-[(2-piperidin-1-ylacetyl)amino]-4,5-dihydro-1-benzothiophene-3-carboxylate (CID 1127148) is ethyl 7-chloro-6-formyl-2-[(2-piperidin-1-ylacetyl)amino]-4,5-dihydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-6-formyl-2-[(2-piperidin-1-ylacetyl)amino]-4,5-dihydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-6-formyl-2-[(2-piperidin-1-ylacetyl)amino]-4,5-dihydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCCCC2)sc2c1CCC(C=O)=C2Cl.
What is the InChIKey of ethyl 7-chloro-6-formyl-2-[(2-piperidin-1-ylacetyl)amino]-4,5-dihydro-1-benzothiophene-3-carboxylate?
The InChIKey is LWSSHVLRHFRXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O4S/c1-2-26-19(25)15-13-7-6-12(11-23)16(20)17(13)27-18(15)21-14(24)10-22-8-4-3-5-9-22/h11H,2-10H2,1H3,(H,21,24).
What are the key properties of ethyl 7-chloro-6-formyl-2-[(2-piperidin-1-ylacetyl)amino]-4,5-dihydro-1-benzothiophene-3-carboxylate?
ethyl 7-chloro-6-formyl-2-[(2-piperidin-1-ylacetyl)amino]-4,5-dihydro-1-benzothiophene-3-carboxylate has a molecular weight of 410.92 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-6-formyl-2-[(2-piperidin-1-ylacetyl)amino]-4,5-dihydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1127148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).