N-(2H-azepin-5-yl)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methanesulfonamide

C25H26ClN5O3S2 — CID 142149877

About N-(2H-azepin-5-yl)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methanesulfonamide

N-(2H-azepin-5-yl)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methanesulfonamide (PubChem CID 142149877) has the molecular formula C25H26ClN5O3S2 and a molecular weight of 544.10 g/mol. Its IUPAC name is N-(2H-azepin-5-yl)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-(2H-azepin-5-yl)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methanesulfonamide
• PubChem CID: 142149877
• Molecular Formula: C25H26ClN5O3S2
• Molecular Weight: 544.10 g/mol
• Exact Mass: 543.12
• IUPAC Name: N-(2H-azepin-5-yl)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methanesulfonamide
• SMILES: COc1ccc(CNc2nc(CS(=O)(=O)NC3=CC=NCC=C3)nc3sc4c(c23)CCCC4)cc1Cl
• InChI: InChI=1S/C25H26ClN5O3S2/c1-34-20-9-8-16(13-19(20)26)14-28-24-23-18-6-2-3-7-21(18)35-25(23)30-22(29-24)15-36(32,33)31-17-5-4-11-27-12-10-17/h4-5,8-10,12-13,31H,2-3,6-7,11,14-15H2,1H3,(H,28,29,30)
• InChIKey: IGENVDMLGDKGNL-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 105.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.10
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2H-azepin-5-yl)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methanesulfonamide?

The IUPAC name of N-(2H-azepin-5-yl)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methanesulfonamide (CID 142149877) is N-(2H-azepin-5-yl)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methanesulfonamide.

What is the SMILES notation for N-(2H-azepin-5-yl)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methanesulfonamide?

The canonical SMILES for N-(2H-azepin-5-yl)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methanesulfonamide is COc1ccc(CNc2nc(CS(=O)(=O)NC3=CC=NCC=C3)nc3sc4c(c23)CCCC4)cc1Cl.

What is the InChIKey of N-(2H-azepin-5-yl)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methanesulfonamide?

The InChIKey is IGENVDMLGDKGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3S2/c1-34-20-9-8-16(13-19(20)26)14-28-24-23-18-6-2-3-7-21(18)35-25(23)30-22(29-24)15-36(32,33)31-17-5-4-11-27-12-10-17/h4-5,8-10,12-13,31H,2-3,6-7,11,14-15H2,1H3,(H,28,29,30).

What are the key properties of N-(2H-azepin-5-yl)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methanesulfonamide?

N-(2H-azepin-5-yl)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 544.10 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2H-azepin-5-yl)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 142149877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).