[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)ethyl carbonate

C27H32N4O4S2 — CID 159593435

About [4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)ethyl carbonate

[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)ethyl carbonate (PubChem CID 159593435) has the molecular formula C27H32N4O4S2 and a molecular weight of 540.71 g/mol. Its IUPAC name is [4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)ethyl carbonate.

Molecular Properties

• Compound Name: [4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)ethyl carbonate
• PubChem CID: 159593435
• Molecular Formula: C27H32N4O4S2
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.19
• IUPAC Name: [4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)ethyl carbonate
• SMILES: CCCCS(=O)C1=C(N)c2c(-c3ccc(COC(=O)OCCN(C)C)cc3)cc(-c3nccs3)nc2C1
• InChI: InChI=1S/C27H32N4O4S2/c1-4-5-14-37(33)23-16-21-24(25(23)28)20(15-22(30-21)26-29-10-13-36-26)19-8-6-18(7-9-19)17-35-27(32)34-12-11-31(2)3/h6-10,13,15H,4-5,11-12,14,16-17,28H2,1-3H3
• InChIKey: FKHZNAPOOFMZHT-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 107.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)ethyl carbonate?

The IUPAC name of [4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)ethyl carbonate (CID 159593435) is [4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)ethyl carbonate.

What is the SMILES notation for [4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)ethyl carbonate?

The canonical SMILES for [4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)ethyl carbonate is CCCCS(=O)C1=C(N)c2c(-c3ccc(COC(=O)OCCN(C)C)cc3)cc(-c3nccs3)nc2C1.

What is the InChIKey of [4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)ethyl carbonate?

The InChIKey is FKHZNAPOOFMZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S2/c1-4-5-14-37(33)23-16-21-24(25(23)28)20(15-22(30-21)26-29-10-13-36-26)19-8-6-18(7-9-19)17-35-27(32)34-12-11-31(2)3/h6-10,13,15H,4-5,11-12,14,16-17,28H2,1-3H3.

What are the key properties of [4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)ethyl carbonate?

[4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)ethyl carbonate has a molecular weight of 540.71 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-amino-6-butylsulfinyl-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)ethyl carbonate is sourced from PubChem (CID 159593435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).