propan-2-yl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate

C14H12Cl2FNO2S — CID 63472842

IUPACpropan-2-yl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(-c2cc(F)c(Cl)cc2Cl)csc1N
InChIInChI=1S/C14H12Cl2FNO2S/c1-6(2)20-14(19)12-8(5-21-13(12)18)7-3-11(17)10(16)4-9(7)15/h3-6H,18H2,1-2H3
InChIKeyYCVPMCGCDHXCDH-UHFFFAOYSA-N
MW348.23 g/mol
LogP5.01
Rot. Bonds3

About propan-2-yl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate

propan-2-yl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate (PubChem CID 63472842) has the molecular formula C14H12Cl2FNO2S and a molecular weight of 348.23 g/mol. Its IUPAC name is propan-2-yl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate
PubChem CID63472842
Molecular FormulaC14H12Cl2FNO2S
Molecular Weight348.23 g/mol
Exact Mass346.99
IUPAC Namepropan-2-yl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(-c2cc(F)c(Cl)cc2Cl)csc1N
InChIInChI=1S/C14H12Cl2FNO2S/c1-6(2)20-14(19)12-8(5-21-13(12)18)7-3-11(17)10(16)4-9(7)15/h3-6H,18H2,1-2H3
InChIKeyYCVPMCGCDHXCDH-UHFFFAOYSA-N
XLogP5.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.23
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate
CID 63472275
propan-2-yl 2-amino-4-(3-chlorophenyl)thiophene-3-carboxylate
CID 63470747
propan-2-yl 2-amino-4-(2-methoxy-5-methylphenyl)thiophene-3-carboxylate
CID 61309709
propan-2-yl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate
CID 71076017
propan-2-yl 2-amino-6-chloro-4-fluorobenzoate
CID 81040826
propan-2-yl 6-amino-4-chloro-2,3-difluorobenzoate
CID 171089004
propan-2-yl 2-amino-3-chloro-5-fluorobenzoate
CID 60837142
propan-2-yl 3-amino-2-chloro-6-fluorobenzoate
CID 135395557
ethyl 2-amino-4-(4-bromo-2-chlorophenyl)thiophene-3-carboxylate
CID 82774232
propan-2-yl 2-amino-3,6-difluorobenzoate
CID 60836795
4-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobut-2-enoate
CID 4748721
propan-2-yl 3-amino-2,6-difluorobenzoate
CID 79772995

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate (CID 63472842) is propan-2-yl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate is CC(C)OC(=O)c1c(-c2cc(F)c(Cl)cc2Cl)csc1N.
What is the InChIKey of propan-2-yl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is YCVPMCGCDHXCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2FNO2S/c1-6(2)20-14(19)12-8(5-21-13(12)18)7-3-11(17)10(16)4-9(7)15/h3-6H,18H2,1-2H3.
What are the key properties of propan-2-yl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate?
propan-2-yl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 348.23 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 63472842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).