N-(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C23H25N5O3S — CID 157054248

About N-(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

N-(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 157054248) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 157054248
• Molecular Formula: C23H25N5O3S
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.17
• IUPAC Name: N-(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: COc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)N(C)CCO)C4)C=NC2
• InChI: InChI=1S/C23H25N5O3S/c1-28(5-6-29)23(30)13-3-4-16-19(9-13)32-22-20(16)21(25-12-26-22)27-17-7-14-10-24-11-15(14)8-18(17)31-2/h7-8,10,12-13,29H,3-6,9,11H2,1-2H3,(H,25,26,27)
• InChIKey: WIWLAYSIIFJMCB-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 99.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of N-(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 157054248) is N-(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is COc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)N(C)CCO)C4)C=NC2.

What is the InChIKey of N-(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is WIWLAYSIIFJMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-28(5-6-29)23(30)13-3-4-16-19(9-13)32-22-20(16)21(25-12-26-22)27-17-7-14-10-24-11-15(14)8-18(17)31-2/h7-8,10,12-13,29H,3-6,9,11H2,1-2H3,(H,25,26,27).

What are the key properties of N-(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

N-(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 157054248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).