3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C31H34ClFN4O2S — CID 24953348

IUPAC3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(N(C)C)nc3)ccc2OC)C(=O)c2sc3cccc(F)c3c2Cl)CC1
InChIInChI=1S/C31H34ClFN4O2S/c1-34-22-10-12-23(13-11-22)37(31(38)30-29(32)28-24(33)6-5-7-26(28)40-30)18-21-16-19(8-14-25(21)39-4)20-9-15-27(35-17-20)36(2)3/h5-9,14-17,22-23,34H,10-13,18H2,1-4H3
InChIKeyXGTMUXABLHRIBN-UHFFFAOYSA-N
MW581.16 g/mol
LogP7.00
Rot. Bonds8

About 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 24953348) has the molecular formula C31H34ClFN4O2S and a molecular weight of 581.16 g/mol. Its IUPAC name is 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID24953348
Molecular FormulaC31H34ClFN4O2S
Molecular Weight581.16 g/mol
Exact Mass580.21
IUPAC Name3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(N(C)C)nc3)ccc2OC)C(=O)c2sc3cccc(F)c3c2Cl)CC1
InChIInChI=1S/C31H34ClFN4O2S/c1-34-22-10-12-23(13-11-22)37(31(38)30-29(32)28-24(33)6-5-7-26(28)40-30)18-21-16-19(8-14-25(21)39-4)20-9-15-27(35-17-20)36(2)3/h5-9,14-17,22-23,34H,10-13,18H2,1-4H3
InChIKeyXGTMUXABLHRIBN-UHFFFAOYSA-N
XLogP7.00
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.16
LogP ≤ 57.00
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-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 24953348) is 3-chloro-N-[[5-[6-(dimethylamino)-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-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccc(N(C)C)nc3)ccc2OC)C(=O)c2sc3cccc(F)c3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is XGTMUXABLHRIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClFN4O2S/c1-34-22-10-12-23(13-11-22)37(31(38)30-29(32)28-24(33)6-5-7-26(28)40-30)18-21-16-19(8-14-25(21)39-4)20-9-15-27(35-17-20)36(2)3/h5-9,14-17,22-23,34H,10-13,18H2,1-4H3.
What are the key properties of 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 581.16 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[5-[6-(dimethylamino)-3-pyridinyl]-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24953348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).