3-N-cyclopentyl-8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide

About 3-N-cyclopentyl-8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide

3-N-cyclopentyl-8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide (PubChem CID 46369215) has the molecular formula C27H28N4O5S2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-N-cyclopentyl-8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide.

Molecular Properties

Compound Name	3-N-cyclopentyl-8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
PubChem CID	46369215
Molecular Formula	C27H28N4O5S2
Molecular Weight	552.68 g/mol
Exact Mass	552.15
IUPAC Name	3-N-cyclopentyl-8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
SMILES	COc1ccc(CCNC(=O)c2ccc3c(=O)[nH]c4c(C(=O)NC5CCCC5)sc(=S)n4c3c2)cc1OC
InChI	InChI=1S/C27H28N4O5S2/c1-35-20-10-7-15(13-21(20)36-2)11-12-28-24(32)16-8-9-18-19(14-16)31-23(30-25(18)33)22(38-27(31)37)26(34)29-17-5-3-4-6-17/h7-10,13-14,17H,3-6,11-12H2,1-2H3,(H,28,32)(H,29,34)(H,30,33)
InChIKey	XPOFYWYCORYVIC-UHFFFAOYSA-N
XLogP	4.23
TPSA	113.93 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclopentyl-8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?

The IUPAC name of 3-N-cyclopentyl-8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide (CID 46369215) is 3-N-cyclopentyl-8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide.

What is the SMILES notation for 3-N-cyclopentyl-8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?

The canonical SMILES for 3-N-cyclopentyl-8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide is COc1ccc(CCNC(=O)c2ccc3c(=O)[nH]c4c(C(=O)NC5CCCC5)sc(=S)n4c3c2)cc1OC.

What is the InChIKey of 3-N-cyclopentyl-8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?

The InChIKey is XPOFYWYCORYVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S2/c1-35-20-10-7-15(13-21(20)36-2)11-12-28-24(32)16-8-9-18-19(14-16)31-23(30-25(18)33)22(38-27(31)37)26(34)29-17-5-3-4-6-17/h7-10,13-14,17H,3-6,11-12H2,1-2H3,(H,28,32)(H,29,34)(H,30,33).

What are the key properties of 3-N-cyclopentyl-8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?

3-N-cyclopentyl-8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide has a molecular weight of 552.68 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-cyclopentyl-8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide is sourced from PubChem (CID 46369215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).