[4-(5-chlorothiophen-2-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)furan-3-yl]-pyridin-3-ylmethanol

C20H15ClFNO2S — CID 143495061

IUPAC[4-(5-chlorothiophen-2-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)furan-3-yl]-pyridin-3-ylmethanol
SMILESOC(c1cccnc1)c1c(-c2ccc(Cl)s2)coc1C1C=CC(F)=CC1
InChIInChI=1S/C20H15ClFNO2S/c21-17-8-7-16(26-17)15-11-25-20(12-3-5-14(22)6-4-12)18(15)19(24)13-2-1-9-23-10-13/h1-3,5-12,19,24H,4H2
InChIKeyMXXGETGKJMJKRI-UHFFFAOYSA-N
MW387.86 g/mol
LogP6.04
Rot. Bonds4

About [4-(5-chlorothiophen-2-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)furan-3-yl]-pyridin-3-ylmethanol

[4-(5-chlorothiophen-2-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)furan-3-yl]-pyridin-3-ylmethanol (PubChem CID 143495061) has the molecular formula C20H15ClFNO2S and a molecular weight of 387.86 g/mol. Its IUPAC name is [4-(5-chlorothiophen-2-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)furan-3-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[4-(5-chlorothiophen-2-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)furan-3-yl]-pyridin-3-ylmethanol
PubChem CID143495061
Molecular FormulaC20H15ClFNO2S
Molecular Weight387.86 g/mol
Exact Mass387.05
IUPAC Name[4-(5-chlorothiophen-2-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)furan-3-yl]-pyridin-3-ylmethanol
SMILESOC(c1cccnc1)c1c(-c2ccc(Cl)s2)coc1C1C=CC(F)=CC1
InChIInChI=1S/C20H15ClFNO2S/c21-17-8-7-16(26-17)15-11-25-20(12-3-5-14(22)6-4-12)18(15)19(24)13-2-1-9-23-10-13/h1-3,5-12,19,24H,4H2
InChIKeyMXXGETGKJMJKRI-UHFFFAOYSA-N
XLogP6.04
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.86
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(5-chlorothiophen-2-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)furan-3-yl]-pyridin-3-ylmethanol?
The IUPAC name of [4-(5-chlorothiophen-2-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)furan-3-yl]-pyridin-3-ylmethanol (CID 143495061) is [4-(5-chlorothiophen-2-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)furan-3-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for [4-(5-chlorothiophen-2-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)furan-3-yl]-pyridin-3-ylmethanol?
The canonical SMILES for [4-(5-chlorothiophen-2-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)furan-3-yl]-pyridin-3-ylmethanol is OC(c1cccnc1)c1c(-c2ccc(Cl)s2)coc1C1C=CC(F)=CC1.
What is the InChIKey of [4-(5-chlorothiophen-2-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)furan-3-yl]-pyridin-3-ylmethanol?
The InChIKey is MXXGETGKJMJKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFNO2S/c21-17-8-7-16(26-17)15-11-25-20(12-3-5-14(22)6-4-12)18(15)19(24)13-2-1-9-23-10-13/h1-3,5-12,19,24H,4H2.
What are the key properties of [4-(5-chlorothiophen-2-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)furan-3-yl]-pyridin-3-ylmethanol?
[4-(5-chlorothiophen-2-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)furan-3-yl]-pyridin-3-ylmethanol has a molecular weight of 387.86 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chlorothiophen-2-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)furan-3-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 143495061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).