3-chloro-2-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-(4-methoxyphenyl)-6,6,8,8-tetramethyl-5H-[1]benzothiolo[2,3-b]pyridin-7-one

C27H27ClN2O4S — CID 90950589

About 3-chloro-2-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-(4-methoxyphenyl)-6,6,8,8-tetramethyl-5H-[1]benzothiolo[2,3-b]pyridin-7-one

3-chloro-2-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-(4-methoxyphenyl)-6,6,8,8-tetramethyl-5H-[1]benzothiolo[2,3-b]pyridin-7-one (PubChem CID 90950589) has the molecular formula C27H27ClN2O4S and a molecular weight of 511.04 g/mol. Its IUPAC name is 3-chloro-2-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-(4-methoxyphenyl)-6,6,8,8-tetramethyl-5H-[1]benzothiolo[2,3-b]pyridin-7-one.

Molecular Properties

• Compound Name: 3-chloro-2-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-(4-methoxyphenyl)-6,6,8,8-tetramethyl-5H-[1]benzothiolo[2,3-b]pyridin-7-one
• PubChem CID: 90950589
• Molecular Formula: C27H27ClN2O4S
• Molecular Weight: 511.04 g/mol
• Exact Mass: 510.14
• IUPAC Name: 3-chloro-2-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-(4-methoxyphenyl)-6,6,8,8-tetramethyl-5H-[1]benzothiolo[2,3-b]pyridin-7-one
• SMILES: COc1ccc(-c2c(Cl)c(Cn3c(O)ccc3O)nc3sc4c(c23)CC(C)(C)C(=O)C4(C)C)cc1
• InChI: InChI=1S/C27H27ClN2O4S/c1-26(2)12-16-21-20(14-6-8-15(34-5)9-7-14)22(28)17(13-30-18(31)10-11-19(30)32)29-24(21)35-23(16)27(3,4)25(26)33/h6-11,31-32H,12-13H2,1-5H3
• InChIKey: ATGXGCKZXZLXDR-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 84.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.04
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-(4-methoxyphenyl)-6,6,8,8-tetramethyl-5H-[1]benzothiolo[2,3-b]pyridin-7-one?

The IUPAC name of 3-chloro-2-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-(4-methoxyphenyl)-6,6,8,8-tetramethyl-5H-[1]benzothiolo[2,3-b]pyridin-7-one (CID 90950589) is 3-chloro-2-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-(4-methoxyphenyl)-6,6,8,8-tetramethyl-5H-[1]benzothiolo[2,3-b]pyridin-7-one.

What is the SMILES notation for 3-chloro-2-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-(4-methoxyphenyl)-6,6,8,8-tetramethyl-5H-[1]benzothiolo[2,3-b]pyridin-7-one?

The canonical SMILES for 3-chloro-2-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-(4-methoxyphenyl)-6,6,8,8-tetramethyl-5H-[1]benzothiolo[2,3-b]pyridin-7-one is COc1ccc(-c2c(Cl)c(Cn3c(O)ccc3O)nc3sc4c(c23)CC(C)(C)C(=O)C4(C)C)cc1.

What is the InChIKey of 3-chloro-2-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-(4-methoxyphenyl)-6,6,8,8-tetramethyl-5H-[1]benzothiolo[2,3-b]pyridin-7-one?

The InChIKey is ATGXGCKZXZLXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O4S/c1-26(2)12-16-21-20(14-6-8-15(34-5)9-7-14)22(28)17(13-30-18(31)10-11-19(30)32)29-24(21)35-23(16)27(3,4)25(26)33/h6-11,31-32H,12-13H2,1-5H3.

What are the key properties of 3-chloro-2-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-(4-methoxyphenyl)-6,6,8,8-tetramethyl-5H-[1]benzothiolo[2,3-b]pyridin-7-one?

3-chloro-2-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-(4-methoxyphenyl)-6,6,8,8-tetramethyl-5H-[1]benzothiolo[2,3-b]pyridin-7-one has a molecular weight of 511.04 g/mol, XLogP of 6.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-(4-methoxyphenyl)-6,6,8,8-tetramethyl-5H-[1]benzothiolo[2,3-b]pyridin-7-one is sourced from PubChem (CID 90950589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).