ethyl 1-[4-[5-(3-amino-5-chlorothiophen-2-yl)-2-pyridinyl]phenyl]cyclopropane-1-carboxylate

C21H19ClN2O2S — CID 90264775

IUPACethyl 1-[4-[5-(3-amino-5-chlorothiophen-2-yl)-2-pyridinyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(Cl)cc4N)cn3)cc2)CC1
InChIInChI=1S/C21H19ClN2O2S/c1-2-26-20(25)21(9-10-21)15-6-3-13(4-7-15)17-8-5-14(12-24-17)19-16(23)11-18(22)27-19/h3-8,11-12H,2,9-10,23H2,1H3
InChIKeyFXFCIOPJQKSEFA-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.31
Rot. Bonds5

About ethyl 1-[4-[5-(3-amino-5-chlorothiophen-2-yl)-2-pyridinyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[5-(3-amino-5-chlorothiophen-2-yl)-2-pyridinyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 90264775) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is ethyl 1-[4-[5-(3-amino-5-chlorothiophen-2-yl)-2-pyridinyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[5-(3-amino-5-chlorothiophen-2-yl)-2-pyridinyl]phenyl]cyclopropane-1-carboxylate
PubChem CID90264775
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Nameethyl 1-[4-[5-(3-amino-5-chlorothiophen-2-yl)-2-pyridinyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(Cl)cc4N)cn3)cc2)CC1
InChIInChI=1S/C21H19ClN2O2S/c1-2-26-20(25)21(9-10-21)15-6-3-13(4-7-15)17-8-5-14(12-24-17)19-16(23)11-18(22)27-19/h3-8,11-12H,2,9-10,23H2,1H3
InChIKeyFXFCIOPJQKSEFA-UHFFFAOYSA-N
XLogP5.31
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[4-[5-(3-amino-5-chlorothiophen-2-yl)-2-pyridinyl]phenyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

ethyl 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 105426581
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
1-[4-[5-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
CID 118480362
ethyl 4,4-dimethyl-1-(4-methylphenyl)cyclohexane-1-carboxylate
CID 15029983
ethyl 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 118480354
ethyl 1-[4-[5-[3-methyl-4-(2-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylate
CID 67523532
ethyl 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 90264669
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975
ethyl 1-[4-(4-formylphenyl)phenyl]cyclopropane-1-carboxylate
CID 89411934
ethyl 1-[6-(iodoamino)-3-pyridinyl]cyclopropane-1-carboxylate
CID 134605040
ethyl 1-[4-[4-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
CID 118480442

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[5-(3-amino-5-chlorothiophen-2-yl)-2-pyridinyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[5-(3-amino-5-chlorothiophen-2-yl)-2-pyridinyl]phenyl]cyclopropane-1-carboxylate (CID 90264775) is ethyl 1-[4-[5-(3-amino-5-chlorothiophen-2-yl)-2-pyridinyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[5-(3-amino-5-chlorothiophen-2-yl)-2-pyridinyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[5-(3-amino-5-chlorothiophen-2-yl)-2-pyridinyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4sc(Cl)cc4N)cn3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[5-(3-amino-5-chlorothiophen-2-yl)-2-pyridinyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is FXFCIOPJQKSEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c1-2-26-20(25)21(9-10-21)15-6-3-13(4-7-15)17-8-5-14(12-24-17)19-16(23)11-18(22)27-19/h3-8,11-12H,2,9-10,23H2,1H3.
What are the key properties of ethyl 1-[4-[5-(3-amino-5-chlorothiophen-2-yl)-2-pyridinyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[5-(3-amino-5-chlorothiophen-2-yl)-2-pyridinyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 398.92 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[5-(3-amino-5-chlorothiophen-2-yl)-2-pyridinyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 90264775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).