N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]benzamide

C30H30ClFN2O6S — CID 90043755

IUPACN-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]benzamide
SMILESCOc1cc(C(=O)NCC(O)c2cc(Cl)cc(-c3csc4c(F)cccc34)n2)ccc1OCCOC1CCCCO1
InChIInChI=1S/C30H30ClFN2O6S/c1-37-27-13-18(8-9-26(27)38-11-12-40-28-7-2-3-10-39-28)30(36)33-16-25(35)24-15-19(31)14-23(34-24)21-17-41-29-20(21)5-4-6-22(29)32/h4-6,8-9,13-15,17,25,28,35H,2-3,7,10-12,16H2,1H3,(H,33,36)
InChIKeyFNQXUUFSSMQLKZ-UHFFFAOYSA-N
MW601.10 g/mol
LogP6.15
Rot. Bonds11

About N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]benzamide

N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]benzamide (PubChem CID 90043755) has the molecular formula C30H30ClFN2O6S and a molecular weight of 601.10 g/mol. Its IUPAC name is N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]benzamide.

Molecular Properties

Compound NameN-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]benzamide
PubChem CID90043755
Molecular FormulaC30H30ClFN2O6S
Molecular Weight601.10 g/mol
Exact Mass600.15
IUPAC NameN-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]benzamide
SMILESCOc1cc(C(=O)NCC(O)c2cc(Cl)cc(-c3csc4c(F)cccc34)n2)ccc1OCCOC1CCCCO1
InChIInChI=1S/C30H30ClFN2O6S/c1-37-27-13-18(8-9-26(27)38-11-12-40-28-7-2-3-10-39-28)30(36)33-16-25(35)24-15-19(31)14-23(34-24)21-17-41-29-20(21)5-4-6-22(29)32/h4-6,8-9,13-15,17,25,28,35H,2-3,7,10-12,16H2,1H3,(H,33,36)
InChIKeyFNQXUUFSSMQLKZ-UHFFFAOYSA-N
XLogP6.15
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.10
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]benzamide?
The IUPAC name of N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]benzamide (CID 90043755) is N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]benzamide.
What is the SMILES notation for N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]benzamide?
The canonical SMILES for N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]benzamide is COc1cc(C(=O)NCC(O)c2cc(Cl)cc(-c3csc4c(F)cccc34)n2)ccc1OCCOC1CCCCO1.
What is the InChIKey of N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]benzamide?
The InChIKey is FNQXUUFSSMQLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN2O6S/c1-37-27-13-18(8-9-26(27)38-11-12-40-28-7-2-3-10-39-28)30(36)33-16-25(35)24-15-19(31)14-23(34-24)21-17-41-29-20(21)5-4-6-22(29)32/h4-6,8-9,13-15,17,25,28,35H,2-3,7,10-12,16H2,1H3,(H,33,36).
What are the key properties of N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]benzamide?
N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]benzamide has a molecular weight of 601.10 g/mol, XLogP of 6.15, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]benzamide is sourced from PubChem (CID 90043755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).