N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(2-morpholin-4-ylethoxy)benzamide

C29H28FN3O5S — CID 90061816

IUPACN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(2-morpholin-4-ylethoxy)benzamide
SMILESCOc1cc(C(=O)NCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCN1CCOCC1
InChIInChI=1S/C29H28FN3O5S/c1-36-27-16-19(8-9-26(27)38-15-12-33-10-13-37-14-11-33)29(35)31-17-25(34)24-7-3-6-23(32-24)21-18-39-28-20(21)4-2-5-22(28)30/h2-9,16,18H,10-15,17H2,1H3,(H,31,35)
InChIKeyQQQZRSKNDCJXQH-UHFFFAOYSA-N
MW549.62 g/mol
LogP4.43
Rot. Bonds10

About N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(2-morpholin-4-ylethoxy)benzamide

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(2-morpholin-4-ylethoxy)benzamide (PubChem CID 90061816) has the molecular formula C29H28FN3O5S and a molecular weight of 549.62 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(2-morpholin-4-ylethoxy)benzamide.

Molecular Properties

Compound NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(2-morpholin-4-ylethoxy)benzamide
PubChem CID90061816
Molecular FormulaC29H28FN3O5S
Molecular Weight549.62 g/mol
Exact Mass549.17
IUPAC NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(2-morpholin-4-ylethoxy)benzamide
SMILESCOc1cc(C(=O)NCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCN1CCOCC1
InChIInChI=1S/C29H28FN3O5S/c1-36-27-16-19(8-9-26(27)38-15-12-33-10-13-37-14-11-33)29(35)31-17-25(34)24-7-3-6-23(32-24)21-18-39-28-20(21)4-2-5-22(28)30/h2-9,16,18H,10-15,17H2,1H3,(H,31,35)
InChIKeyQQQZRSKNDCJXQH-UHFFFAOYSA-N
XLogP4.43
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(2-morpholin-4-ylethoxy)benzamide?
The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(2-morpholin-4-ylethoxy)benzamide (CID 90061816) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(2-morpholin-4-ylethoxy)benzamide.
What is the SMILES notation for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(2-morpholin-4-ylethoxy)benzamide?
The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(2-morpholin-4-ylethoxy)benzamide is COc1cc(C(=O)NCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCN1CCOCC1.
What is the InChIKey of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(2-morpholin-4-ylethoxy)benzamide?
The InChIKey is QQQZRSKNDCJXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O5S/c1-36-27-16-19(8-9-26(27)38-15-12-33-10-13-37-14-11-33)29(35)31-17-25(34)24-7-3-6-23(32-24)21-18-39-28-20(21)4-2-5-22(28)30/h2-9,16,18H,10-15,17H2,1H3,(H,31,35).
What are the key properties of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(2-morpholin-4-ylethoxy)benzamide?
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(2-morpholin-4-ylethoxy)benzamide has a molecular weight of 549.62 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(2-morpholin-4-ylethoxy)benzamide is sourced from PubChem (CID 90061816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).