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

C22H20FNO2S — CID 90264530

IUPACethyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4N)cc3)cc2)CC1
InChIInChI=1S/C22H20FNO2S/c1-2-26-21(25)22(11-12-22)17-9-7-15(8-10-17)14-3-5-16(6-4-14)20-18(24)13-19(23)27-20/h3-10,13H,2,11-12,24H2,1H3
InChIKeyGGMPDXJDGFKSNY-UHFFFAOYSA-N
MW381.47 g/mol
LogP5.40
Rot. Bonds5

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

ethyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 90264530) has the molecular formula C22H20FNO2S and a molecular weight of 381.47 g/mol. Its IUPAC name is ethyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID90264530
Molecular FormulaC22H20FNO2S
Molecular Weight381.47 g/mol
Exact Mass381.12
IUPAC Nameethyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4N)cc3)cc2)CC1
InChIInChI=1S/C22H20FNO2S/c1-2-26-21(25)22(11-12-22)17-9-7-15(8-10-17)14-3-5-16(6-4-14)20-18(24)13-19(23)27-20/h3-10,13H,2,11-12,24H2,1H3
InChIKeyGGMPDXJDGFKSNY-UHFFFAOYSA-N
XLogP5.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.47
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate (CID 90264530) is ethyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4N)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is GGMPDXJDGFKSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO2S/c1-2-26-21(25)22(11-12-22)17-9-7-15(8-10-17)14-3-5-16(6-4-14)20-18(24)13-19(23)27-20/h3-10,13H,2,11-12,24H2,1H3.
What are the key properties of ethyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 381.47 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 90264530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).