N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-(6-methylspiro[2.5]octan-2-yl)-1-benzothiophene-2-carboxamide

C33H31ClF2N2O3S — CID 143670155

About N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-(6-methylspiro[2.5]octan-2-yl)-1-benzothiophene-2-carboxamide

N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-(6-methylspiro[2.5]octan-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 143670155) has the molecular formula C33H31ClF2N2O3S and a molecular weight of 609.14 g/mol. Its IUPAC name is N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-(6-methylspiro[2.5]octan-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-(6-methylspiro[2.5]octan-2-yl)-1-benzothiophene-2-carboxamide
• PubChem CID: 143670155
• Molecular Formula: C33H31ClF2N2O3S
• Molecular Weight: 609.14 g/mol
• Exact Mass: 608.17
• IUPAC Name: N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-(6-methylspiro[2.5]octan-2-yl)-1-benzothiophene-2-carboxamide
• SMILES: COc1ccc(-c2ccnc(C(C)=O)c2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CC12CCC(C)CC2
• InChI: InChI=1S/C33H31ClF2N2O3S/c1-18-8-11-33(12-9-18)16-27(33)38(32(40)31-29(34)28-23(35)5-6-24(36)30(28)42-31)17-22-14-20(4-7-26(22)41-3)21-10-13-37-25(15-21)19(2)39/h4-7,10,13-15,18,27H,8-9,11-12,16-17H2,1-3H3
• InChIKey: DZTXNSNHQAUOMA-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 59.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.14
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-(6-methylspiro[2.5]octan-2-yl)-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-(6-methylspiro[2.5]octan-2-yl)-1-benzothiophene-2-carboxamide (CID 143670155) is N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-(6-methylspiro[2.5]octan-2-yl)-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-(6-methylspiro[2.5]octan-2-yl)-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-(6-methylspiro[2.5]octan-2-yl)-1-benzothiophene-2-carboxamide is COc1ccc(-c2ccnc(C(C)=O)c2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CC12CCC(C)CC2.

What is the InChIKey of N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-(6-methylspiro[2.5]octan-2-yl)-1-benzothiophene-2-carboxamide?

The InChIKey is DZTXNSNHQAUOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF2N2O3S/c1-18-8-11-33(12-9-18)16-27(33)38(32(40)31-29(34)28-23(35)5-6-24(36)30(28)42-31)17-22-14-20(4-7-26(22)41-3)21-10-13-37-25(15-21)19(2)39/h4-7,10,13-15,18,27H,8-9,11-12,16-17H2,1-3H3.

What are the key properties of N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-(6-methylspiro[2.5]octan-2-yl)-1-benzothiophene-2-carboxamide?

N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-(6-methylspiro[2.5]octan-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 609.14 g/mol, XLogP of 8.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-(6-methylspiro[2.5]octan-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143670155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).