methyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate

C21H18FNO2S — CID 144984337

IUPACmethyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4N)cc3)cc2)CC1
InChIInChI=1S/C21H18FNO2S/c1-25-20(24)21(10-11-21)16-8-6-14(7-9-16)13-2-4-15(5-3-13)19-17(23)12-18(22)26-19/h2-9,12H,10-11,23H2,1H3
InChIKeyLDICDMLIZPEWQO-UHFFFAOYSA-N
MW367.45 g/mol
LogP5.01
Rot. Bonds4

About methyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 144984337) has the molecular formula C21H18FNO2S and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID144984337
Molecular FormulaC21H18FNO2S
Molecular Weight367.45 g/mol
Exact Mass367.10
IUPAC Namemethyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4N)cc3)cc2)CC1
InChIInChI=1S/C21H18FNO2S/c1-25-20(24)21(10-11-21)16-8-6-14(7-9-16)13-2-4-15(5-3-13)19-17(23)12-18(22)26-19/h2-9,12H,10-11,23H2,1H3
InChIKeyLDICDMLIZPEWQO-UHFFFAOYSA-N
XLogP5.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-Fluoro-4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]acetic acid
CID 69253484
1-[4-[4-(3-Amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 90264511
Ethyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 90264530
Ethyl 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 90264669
1-[4-[4-[5-Fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 90264753
Ethyl 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 90264760
1-[4-[4-[5-Fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 90264776
Ethyl 2-(2-amino-5-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate
CID 117048793
Ethyl 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate
CID 117048795
Ethyl 2-(4-amino-2-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate
CID 117048797
Methyl 5-[3-amino-5-(4-methylphenyl)thiophen-2-yl]pentanoate
CID 57080034
2-[4-[4-[3-(Propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]acetic acid
CID 69253918

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate (CID 144984337) is methyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4N)cc3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is LDICDMLIZPEWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO2S/c1-25-20(24)21(10-11-21)16-8-6-14(7-9-16)13-2-4-15(5-3-13)19-17(23)12-18(22)26-19/h2-9,12H,10-11,23H2,1H3.
What are the key properties of methyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 144984337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).