3-chloro-N-[[5-(2-ethoxy-3-pyridinyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C31H33ClFN3O3S — CID 25026441

IUPAC3-chloro-N-[[5-(2-ethoxy-3-pyridinyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(OC)c(CN(C(=O)c2sc3cccc(F)c3c2Cl)C2CCC(NC)CC2)c1
InChIInChI=1S/C31H33ClFN3O3S/c1-4-39-30-23(7-6-16-35-30)19-10-15-25(38-3)20(17-19)18-36(22-13-11-21(34-2)12-14-22)31(37)29-28(32)27-24(33)8-5-9-26(27)40-29/h5-10,15-17,21-22,34H,4,11-14,18H2,1-3H3
InChIKeyXNVYTHXCGIYLTG-UHFFFAOYSA-N
MW582.14 g/mol
LogP7.34
Rot. Bonds9

About 3-chloro-N-[[5-(2-ethoxy-3-pyridinyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[[5-(2-ethoxy-3-pyridinyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 25026441) has the molecular formula C31H33ClFN3O3S and a molecular weight of 582.14 g/mol. Its IUPAC name is 3-chloro-N-[[5-(2-ethoxy-3-pyridinyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[5-(2-ethoxy-3-pyridinyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID25026441
Molecular FormulaC31H33ClFN3O3S
Molecular Weight582.14 g/mol
Exact Mass581.19
IUPAC Name3-chloro-N-[[5-(2-ethoxy-3-pyridinyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(OC)c(CN(C(=O)c2sc3cccc(F)c3c2Cl)C2CCC(NC)CC2)c1
InChIInChI=1S/C31H33ClFN3O3S/c1-4-39-30-23(7-6-16-35-30)19-10-15-25(38-3)20(17-19)18-36(22-13-11-21(34-2)12-14-22)31(37)29-28(32)27-24(33)8-5-9-26(27)40-29/h5-10,15-17,21-22,34H,4,11-14,18H2,1-3H3
InChIKeyXNVYTHXCGIYLTG-UHFFFAOYSA-N
XLogP7.34
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.14
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[5-(2-ethoxy-3-pyridinyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[5-(2-ethoxy-3-pyridinyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 25026441) is 3-chloro-N-[[5-(2-ethoxy-3-pyridinyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[5-(2-ethoxy-3-pyridinyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[5-(2-ethoxy-3-pyridinyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CCOc1ncccc1-c1ccc(OC)c(CN(C(=O)c2sc3cccc(F)c3c2Cl)C2CCC(NC)CC2)c1.
What is the InChIKey of 3-chloro-N-[[5-(2-ethoxy-3-pyridinyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is XNVYTHXCGIYLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN3O3S/c1-4-39-30-23(7-6-16-35-30)19-10-15-25(38-3)20(17-19)18-36(22-13-11-21(34-2)12-14-22)31(37)29-28(32)27-24(33)8-5-9-26(27)40-29/h5-10,15-17,21-22,34H,4,11-14,18H2,1-3H3.
What are the key properties of 3-chloro-N-[[5-(2-ethoxy-3-pyridinyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[5-(2-ethoxy-3-pyridinyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 582.14 g/mol, XLogP of 7.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[5-(2-ethoxy-3-pyridinyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25026441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).