3-chloro-N-[(2-ethyl-5-pyridin-4-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C30H30ClF2N3OS — CID 59683575

IUPAC3-chloro-N-[(2-ethyl-5-pyridin-4-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCCc1ccc(-c2ccncc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(NC)CC1
InChIInChI=1S/C30H30ClF2N3OS/c1-3-18-4-5-20(19-12-14-35-15-13-19)16-21(18)17-36(23-8-6-22(34-2)7-9-23)30(37)29-27(31)26-24(32)10-11-25(33)28(26)38-29/h4-5,10-16,22-23,34H,3,6-9,17H2,1-2H3
InChIKeyFPASQPOOHOVSMZ-UHFFFAOYSA-N
MW554.11 g/mol
LogP7.63
Rot. Bonds7

About 3-chloro-N-[(2-ethyl-5-pyridin-4-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(2-ethyl-5-pyridin-4-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 59683575) has the molecular formula C30H30ClF2N3OS and a molecular weight of 554.11 g/mol. Its IUPAC name is 3-chloro-N-[(2-ethyl-5-pyridin-4-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(2-ethyl-5-pyridin-4-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID59683575
Molecular FormulaC30H30ClF2N3OS
Molecular Weight554.11 g/mol
Exact Mass553.18
IUPAC Name3-chloro-N-[(2-ethyl-5-pyridin-4-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCCc1ccc(-c2ccncc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(NC)CC1
InChIInChI=1S/C30H30ClF2N3OS/c1-3-18-4-5-20(19-12-14-35-15-13-19)16-21(18)17-36(23-8-6-22(34-2)7-9-23)30(37)29-27(31)26-24(32)10-11-25(33)28(26)38-29/h4-5,10-16,22-23,34H,3,6-9,17H2,1-2H3
InChIKeyFPASQPOOHOVSMZ-UHFFFAOYSA-N
XLogP7.63
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.11
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-ethyl-5-pyridin-4-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(2-ethyl-5-pyridin-4-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 59683575) is 3-chloro-N-[(2-ethyl-5-pyridin-4-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(2-ethyl-5-pyridin-4-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(2-ethyl-5-pyridin-4-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CCc1ccc(-c2ccncc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(NC)CC1.
What is the InChIKey of 3-chloro-N-[(2-ethyl-5-pyridin-4-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is FPASQPOOHOVSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2N3OS/c1-3-18-4-5-20(19-12-14-35-15-13-19)16-21(18)17-36(23-8-6-22(34-2)7-9-23)30(37)29-27(31)26-24(32)10-11-25(33)28(26)38-29/h4-5,10-16,22-23,34H,3,6-9,17H2,1-2H3.
What are the key properties of 3-chloro-N-[(2-ethyl-5-pyridin-4-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(2-ethyl-5-pyridin-4-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 554.11 g/mol, XLogP of 7.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-ethyl-5-pyridin-4-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 59683575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).