N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-N-[[5-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]cyclohexanamine

C29H27ClF2N2OS — CID 143670438

IUPACN-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-N-[[5-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]cyclohexanamine
SMILESC=C(c1sc2cccc(F)c2c1Cl)N(Cc1cc(-c2cncc(F)c2)ccc1OC)C1CCCCC1
InChIInChI=1S/C29H27ClF2N2OS/c1-18(29-28(30)27-24(32)9-6-10-26(27)36-29)34(23-7-4-3-5-8-23)17-21-13-19(11-12-25(21)35-2)20-14-22(31)16-33-15-20/h6,9-16,23H,1,3-5,7-8,17H2,2H3
InChIKeyCBJBKHRNEJOSSD-UHFFFAOYSA-N
MW525.06 g/mol
LogP8.71
Rot. Bonds7

About N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-N-[[5-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]cyclohexanamine

N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-N-[[5-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]cyclohexanamine (PubChem CID 143670438) has the molecular formula C29H27ClF2N2OS and a molecular weight of 525.06 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-N-[[5-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-N-[[5-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]cyclohexanamine
PubChem CID143670438
Molecular FormulaC29H27ClF2N2OS
Molecular Weight525.06 g/mol
Exact Mass524.15
IUPAC NameN-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-N-[[5-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]cyclohexanamine
SMILESC=C(c1sc2cccc(F)c2c1Cl)N(Cc1cc(-c2cncc(F)c2)ccc1OC)C1CCCCC1
InChIInChI=1S/C29H27ClF2N2OS/c1-18(29-28(30)27-24(32)9-6-10-26(27)36-29)34(23-7-4-3-5-8-23)17-21-13-19(11-12-25(21)35-2)20-14-22(31)16-33-15-20/h6,9-16,23H,1,3-5,7-8,17H2,2H3
InChIKeyCBJBKHRNEJOSSD-UHFFFAOYSA-N
XLogP8.71
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.06
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-N-[[5-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]cyclohexanamine?
The IUPAC name of N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-N-[[5-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]cyclohexanamine (CID 143670438) is N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-N-[[5-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]cyclohexanamine.
What is the SMILES notation for N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-N-[[5-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]cyclohexanamine?
The canonical SMILES for N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-N-[[5-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]cyclohexanamine is C=C(c1sc2cccc(F)c2c1Cl)N(Cc1cc(-c2cncc(F)c2)ccc1OC)C1CCCCC1.
What is the InChIKey of N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-N-[[5-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]cyclohexanamine?
The InChIKey is CBJBKHRNEJOSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF2N2OS/c1-18(29-28(30)27-24(32)9-6-10-26(27)36-29)34(23-7-4-3-5-8-23)17-21-13-19(11-12-25(21)35-2)20-14-22(31)16-33-15-20/h6,9-16,23H,1,3-5,7-8,17H2,2H3.
What are the key properties of N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-N-[[5-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]cyclohexanamine?
N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-N-[[5-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]cyclohexanamine has a molecular weight of 525.06 g/mol, XLogP of 8.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-N-[[5-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]cyclohexanamine is sourced from PubChem (CID 143670438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).