2-[(6S)-4-(4-aminocyclohexyl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide;hydrochloride

C18H25ClN4O2S — CID 86695173

About 2-[(6S)-4-(4-aminocyclohexyl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide;hydrochloride

2-[(6S)-4-(4-aminocyclohexyl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide;hydrochloride (PubChem CID 86695173) has the molecular formula C18H25ClN4O2S and a molecular weight of 396.94 g/mol. Its IUPAC name is 2-[(6S)-4-(4-aminocyclohexyl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(6S)-4-(4-aminocyclohexyl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide;hydrochloride
• PubChem CID: 86695173
• Molecular Formula: C18H25ClN4O2S
• Molecular Weight: 396.94 g/mol
• Exact Mass: 396.14
• IUPAC Name: 2-[(6S)-4-(4-aminocyclohexyl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide;hydrochloride
• SMILES: Cl.NC(=O)C[C@H]1CCc2sc3ncnc(OC4CCC(N)CC4)c3c2C1
• InChI: InChI=1S/C18H24N4O2S.ClH/c19-11-2-4-12(5-3-11)24-17-16-13-7-10(8-15(20)23)1-6-14(13)25-18(16)22-9-21-17;/h9-12H,1-8,19H2,(H2,20,23);1H/t10-,11?,12?;/m0./s1
• InChIKey: UCLOQXLCKNPRSH-YGKYINHESA-N
• XLogP: 2.74
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.94
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-4-(4-aminocyclohexyl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide;hydrochloride?

The IUPAC name of 2-[(6S)-4-(4-aminocyclohexyl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide;hydrochloride (CID 86695173) is 2-[(6S)-4-(4-aminocyclohexyl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide;hydrochloride.

What is the SMILES notation for 2-[(6S)-4-(4-aminocyclohexyl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide;hydrochloride?

The canonical SMILES for 2-[(6S)-4-(4-aminocyclohexyl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide;hydrochloride is Cl.NC(=O)C[C@H]1CCc2sc3ncnc(OC4CCC(N)CC4)c3c2C1.

What is the InChIKey of 2-[(6S)-4-(4-aminocyclohexyl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide;hydrochloride?

The InChIKey is UCLOQXLCKNPRSH-YGKYINHESA-N. The full InChI is InChI=1S/C18H24N4O2S.ClH/c19-11-2-4-12(5-3-11)24-17-16-13-7-10(8-15(20)23)1-6-14(13)25-18(16)22-9-21-17;/h9-12H,1-8,19H2,(H2,20,23);1H/t10-,11?,12?;/m0./s1.

What are the key properties of 2-[(6S)-4-(4-aminocyclohexyl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide;hydrochloride?

2-[(6S)-4-(4-aminocyclohexyl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide;hydrochloride has a molecular weight of 396.94 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S)-4-(4-aminocyclohexyl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide;hydrochloride is sourced from PubChem (CID 86695173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).