cyclopropyl 2-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]acetate

C24H24ClNO3S — CID 163919104

IUPACcyclopropyl 2-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]acetate
SMILESCC(C)(CO)c1cc(-c2csc(-c3ccc(CC(=O)OC4CC4)cc3Cl)c2)ccn1
InChIInChI=1S/C24H24ClNO3S/c1-24(2,14-27)22-12-16(7-8-26-22)17-11-21(30-13-17)19-6-3-15(9-20(19)25)10-23(28)29-18-4-5-18/h3,6-9,11-13,18,27H,4-5,10,14H2,1-2H3
InChIKeyFIANMPCQDJHNFH-UHFFFAOYSA-N
MW441.98 g/mol
LogP5.65
Rot. Bonds7

About cyclopropyl 2-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]acetate

cyclopropyl 2-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]acetate (PubChem CID 163919104) has the molecular formula C24H24ClNO3S and a molecular weight of 441.98 g/mol. Its IUPAC name is cyclopropyl 2-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]acetate.

Molecular Properties

Compound Namecyclopropyl 2-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]acetate
PubChem CID163919104
Molecular FormulaC24H24ClNO3S
Molecular Weight441.98 g/mol
Exact Mass441.12
IUPAC Namecyclopropyl 2-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]acetate
SMILESCC(C)(CO)c1cc(-c2csc(-c3ccc(CC(=O)OC4CC4)cc3Cl)c2)ccn1
InChIInChI=1S/C24H24ClNO3S/c1-24(2,14-27)22-12-16(7-8-26-22)17-11-21(30-13-17)19-6-3-15(9-20(19)25)10-23(28)29-18-4-5-18/h3,6-9,11-13,18,27H,4-5,10,14H2,1-2H3
InChIKeyFIANMPCQDJHNFH-UHFFFAOYSA-N
XLogP5.65
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.98
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl 2-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]acetate?
The IUPAC name of cyclopropyl 2-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]acetate (CID 163919104) is cyclopropyl 2-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]acetate.
What is the SMILES notation for cyclopropyl 2-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]acetate?
The canonical SMILES for cyclopropyl 2-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]acetate is CC(C)(CO)c1cc(-c2csc(-c3ccc(CC(=O)OC4CC4)cc3Cl)c2)ccn1.
What is the InChIKey of cyclopropyl 2-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]acetate?
The InChIKey is FIANMPCQDJHNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO3S/c1-24(2,14-27)22-12-16(7-8-26-22)17-11-21(30-13-17)19-6-3-15(9-20(19)25)10-23(28)29-18-4-5-18/h3,6-9,11-13,18,27H,4-5,10,14H2,1-2H3.
What are the key properties of cyclopropyl 2-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]acetate?
cyclopropyl 2-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]acetate has a molecular weight of 441.98 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 2-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]acetate is sourced from PubChem (CID 163919104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).