[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate

C21H23ClN2O6S — CID 42486475

IUPAC[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1OC
InChIInChI=1S/C21H23ClN2O6S/c1-3-7-29-18-13(22)8-11(9-14(18)28-2)21(27)30-10-16(25)24-20-17(19(23)26)12-5-4-6-15(12)31-20/h8-9H,3-7,10H2,1-2H3,(H2,23,26)(H,24,25)
InChIKeyZZSORQOROPGRKG-UHFFFAOYSA-N
MW466.94 g/mol
LogP3.58
Rot. Bonds9

About [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate (PubChem CID 42486475) has the molecular formula C21H23ClN2O6S and a molecular weight of 466.94 g/mol. Its IUPAC name is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
PubChem CID42486475
Molecular FormulaC21H23ClN2O6S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1OC
InChIInChI=1S/C21H23ClN2O6S/c1-3-7-29-18-13(22)8-11(9-14(18)28-2)21(27)30-10-16(25)24-20-17(19(23)26)12-5-4-6-15(12)31-20/h8-9H,3-7,10H2,1-2H3,(H2,23,26)(H,24,25)
InChIKeyZZSORQOROPGRKG-UHFFFAOYSA-N
XLogP3.58
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-(3,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3891408
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 5109707
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 3949374
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2443460
2-[(3,5-dichloro-4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18848966
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 24523023
2-[(3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1159707
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2416188
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 55425872
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775686
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627188
2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3153458

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate?
The IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate (CID 42486475) is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate.
What is the SMILES notation for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate?
The canonical SMILES for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate is CCCOc1c(Cl)cc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1OC.
What is the InChIKey of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate?
The InChIKey is ZZSORQOROPGRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O6S/c1-3-7-29-18-13(22)8-11(9-14(18)28-2)21(27)30-10-16(25)24-20-17(19(23)26)12-5-4-6-15(12)31-20/h8-9H,3-7,10H2,1-2H3,(H2,23,26)(H,24,25).
What are the key properties of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate?
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate has a molecular weight of 466.94 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate is sourced from PubChem (CID 42486475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).