3-chloro-N-[[4-(2,6-dimethyl-4-pyridinyl)thiophen-2-yl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C28H28ClF2N3OS2 — CID 102285082

About 3-chloro-N-[[4-(2,6-dimethyl-4-pyridinyl)thiophen-2-yl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[[4-(2,6-dimethyl-4-pyridinyl)thiophen-2-yl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 102285082) has the molecular formula C28H28ClF2N3OS2 and a molecular weight of 560.14 g/mol. Its IUPAC name is 3-chloro-N-[[4-(2,6-dimethyl-4-pyridinyl)thiophen-2-yl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[4-(2,6-dimethyl-4-pyridinyl)thiophen-2-yl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 102285082
• Molecular Formula: C28H28ClF2N3OS2
• Molecular Weight: 560.14 g/mol
• Exact Mass: 559.13
• IUPAC Name: 3-chloro-N-[[4-(2,6-dimethyl-4-pyridinyl)thiophen-2-yl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• SMILES: CNC1CCC(N(Cc2cc(-c3cc(C)nc(C)c3)cs2)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
• InChI: InChI=1S/C28H28ClF2N3OS2/c1-15-10-17(11-16(2)33-15)18-12-21(36-14-18)13-34(20-6-4-19(32-3)5-7-20)28(35)27-25(29)24-22(30)8-9-23(31)26(24)37-27/h8-12,14,19-20,32H,4-7,13H2,1-3H3
• InChIKey: KAQCHCACFKEBRP-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.14
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(2,6-dimethyl-4-pyridinyl)thiophen-2-yl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[[4-(2,6-dimethyl-4-pyridinyl)thiophen-2-yl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 102285082) is 3-chloro-N-[[4-(2,6-dimethyl-4-pyridinyl)thiophen-2-yl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[[4-(2,6-dimethyl-4-pyridinyl)thiophen-2-yl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[[4-(2,6-dimethyl-4-pyridinyl)thiophen-2-yl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3cc(C)nc(C)c3)cs2)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.

What is the InChIKey of 3-chloro-N-[[4-(2,6-dimethyl-4-pyridinyl)thiophen-2-yl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The InChIKey is KAQCHCACFKEBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N3OS2/c1-15-10-17(11-16(2)33-15)18-12-21(36-14-18)13-34(20-6-4-19(32-3)5-7-20)28(35)27-25(29)24-22(30)8-9-23(31)26(24)37-27/h8-12,14,19-20,32H,4-7,13H2,1-3H3.

What are the key properties of 3-chloro-N-[[4-(2,6-dimethyl-4-pyridinyl)thiophen-2-yl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

3-chloro-N-[[4-(2,6-dimethyl-4-pyridinyl)thiophen-2-yl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 560.14 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[4-(2,6-dimethyl-4-pyridinyl)thiophen-2-yl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 102285082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).