[(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone

C22H22ClN5O2S2 — CID 118554260

About [(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone

[(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone (PubChem CID 118554260) has the molecular formula C22H22ClN5O2S2 and a molecular weight of 488.04 g/mol. Its IUPAC name is [(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone.

Molecular Properties

• Compound Name: [(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
• PubChem CID: 118554260
• Molecular Formula: C22H22ClN5O2S2
• Molecular Weight: 488.04 g/mol
• Exact Mass: 487.09
• IUPAC Name: [(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
• SMILES: C[C@@H]1COCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5s[nH]c5cc4Cl)c23)C1
• InChI: InChI=1S/C22H22ClN5O2S2/c1-11-9-30-5-4-28(11)22(29)12-2-3-13-17(6-12)31-21-19(13)20(24-10-25-21)26-15-8-18-16(27-32-18)7-14(15)23/h7-8,10-12,27H,2-6,9H2,1H3,(H,24,25,26)/t11-,12+/m1/s1
• InChIKey: PPAVPAYLCCIKNP-NEPJUHHUSA-N
• XLogP: 4.98
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.04
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone?

The IUPAC name of [(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone (CID 118554260) is [(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone.

What is the SMILES notation for [(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone?

The canonical SMILES for [(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone is C[C@@H]1COCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5s[nH]c5cc4Cl)c23)C1.

What is the InChIKey of [(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone?

The InChIKey is PPAVPAYLCCIKNP-NEPJUHHUSA-N. The full InChI is InChI=1S/C22H22ClN5O2S2/c1-11-9-30-5-4-28(11)22(29)12-2-3-13-17(6-12)31-21-19(13)20(24-10-25-21)26-15-8-18-16(27-32-18)7-14(15)23/h7-8,10-12,27H,2-6,9H2,1H3,(H,24,25,26)/t11-,12+/m1/s1.

What are the key properties of [(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone?

[(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone has a molecular weight of 488.04 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 118554260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).