ethyl 3-[[3-chloro-4-(morpholine-4-carbonyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate

C23H22ClFN2O4S — CID 60539004

IUPACethyl 3-[[3-chloro-4-(morpholine-4-carbonyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CNc1ccc(C(=O)N2CCOCC2)c(Cl)c1
InChIInChI=1S/C23H22ClFN2O4S/c1-2-31-23(29)21-16(20-18(25)4-3-5-19(20)32-21)13-26-14-6-7-15(17(24)12-14)22(28)27-8-10-30-11-9-27/h3-7,12,26H,2,8-11,13H2,1H3
InChIKeyBUNSUWXISHWTCQ-UHFFFAOYSA-N
MW476.96 g/mol
LogP4.95
Rot. Bonds6

About ethyl 3-[[3-chloro-4-(morpholine-4-carbonyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate

ethyl 3-[[3-chloro-4-(morpholine-4-carbonyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 60539004) has the molecular formula C23H22ClFN2O4S and a molecular weight of 476.96 g/mol. Its IUPAC name is ethyl 3-[[3-chloro-4-(morpholine-4-carbonyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[3-chloro-4-(morpholine-4-carbonyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID60539004
Molecular FormulaC23H22ClFN2O4S
Molecular Weight476.96 g/mol
Exact Mass476.10
IUPAC Nameethyl 3-[[3-chloro-4-(morpholine-4-carbonyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CNc1ccc(C(=O)N2CCOCC2)c(Cl)c1
InChIInChI=1S/C23H22ClFN2O4S/c1-2-31-23(29)21-16(20-18(25)4-3-5-19(20)32-21)13-26-14-6-7-15(17(24)12-14)22(28)27-8-10-30-11-9-27/h3-7,12,26H,2,8-11,13H2,1H3
InChIKeyBUNSUWXISHWTCQ-UHFFFAOYSA-N
XLogP4.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[3-chloro-4-(morpholine-4-carbonyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-chloro-4-[(3-methylphenyl)methylamino]phenyl]-morpholin-4-ylmethanone
CID 60538980
ethyl 3-[[2-(cyclopropylcarbamoyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 18280566
ethyl 4-fluoro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate
CID 8994322
2-[3-chloro-4-(morpholine-4-carbonyl)anilino]-N-phenylacetamide
CID 60538956
4-fluoro-3-(methoxymethyl)-N-[3-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
CID 55749165
2-[3-chloro-4-(morpholine-4-carbonyl)anilino]-N-propylacetamide
CID 60539207
ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7699515
ethyl 4-fluoro-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate
CID 9027675
ethyl 4-fluoro-3-[(3-hydroxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylate
CID 17396022
ethyl 3-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7702053
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
CID 1004833
ethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate
CID 15945097

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-chloro-4-(morpholine-4-carbonyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[[3-chloro-4-(morpholine-4-carbonyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate (CID 60539004) is ethyl 3-[[3-chloro-4-(morpholine-4-carbonyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[[3-chloro-4-(morpholine-4-carbonyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[[3-chloro-4-(morpholine-4-carbonyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1CNc1ccc(C(=O)N2CCOCC2)c(Cl)c1.
What is the InChIKey of ethyl 3-[[3-chloro-4-(morpholine-4-carbonyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is BUNSUWXISHWTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O4S/c1-2-31-23(29)21-16(20-18(25)4-3-5-19(20)32-21)13-26-14-6-7-15(17(24)12-14)22(28)27-8-10-30-11-9-27/h3-7,12,26H,2,8-11,13H2,1H3.
What are the key properties of ethyl 3-[[3-chloro-4-(morpholine-4-carbonyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
ethyl 3-[[3-chloro-4-(morpholine-4-carbonyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 476.96 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-chloro-4-(morpholine-4-carbonyl)anilino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 60539004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).