3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

C31H35ClF2N4O2S — CID 143669963

About 3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 143669963) has the molecular formula C31H35ClF2N4O2S and a molecular weight of 601.16 g/mol. Its IUPAC name is 3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
• PubChem CID: 143669963
• Molecular Formula: C31H35ClF2N4O2S
• Molecular Weight: 601.16 g/mol
• Exact Mass: 600.21
• IUPAC Name: 3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
• SMILES: CNC1CCC(N(Cc2cc(-c3ccnc(N(C)C)c3)ccc2OC)C(=O)C2Sc3c(F)ccc(F)c3C2Cl)CC1
• InChI: InChI=1S/C31H35ClF2N4O2S/c1-35-21-6-8-22(9-7-21)38(31(39)30-28(32)27-23(33)10-11-24(34)29(27)41-30)17-20-15-18(5-12-25(20)40-4)19-13-14-36-26(16-19)37(2)3/h5,10-16,21-22,28,30,35H,6-9,17H2,1-4H3
• InChIKey: APLAGTUIICLTHA-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.16
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 143669963) is 3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccnc(N(C)C)c3)ccc2OC)C(=O)C2Sc3c(F)ccc(F)c3C2Cl)CC1.

What is the InChIKey of 3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?

The InChIKey is APLAGTUIICLTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF2N4O2S/c1-35-21-6-8-22(9-7-21)38(31(39)30-28(32)27-23(33)10-11-24(34)29(27)41-30)17-20-15-18(5-12-25(20)40-4)19-13-14-36-26(16-19)37(2)3/h5,10-16,21-22,28,30,35H,6-9,17H2,1-4H3.

What are the key properties of 3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?

3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 601.16 g/mol, XLogP of 6.41, 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-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143669963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).