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

C22H23N5O2S2 — CID 118554302

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

[(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 118554302) has the molecular formula C22H23N5O2S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is [(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• PubChem CID: 118554302
• Molecular Formula: C22H23N5O2S2
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.13
• IUPAC Name: [(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• SMILES: C[C@H]1COCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]sc5c4)c23)C1
• InChI: InChI=1S/C22H23N5O2S2/c1-12-10-29-7-6-27(12)22(28)13-2-4-15-17(8-13)30-21-19(15)20(23-11-24-21)25-14-3-5-16-18(9-14)31-26-16/h3,5,9,11-13,26H,2,4,6-8,10H2,1H3,(H,23,24,25)/t12-,13-/m0/s1
• InChIKey: VPUXWFQFODZDKI-STQMWFEESA-N
• XLogP: 4.33
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 118554302) is [(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

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

The canonical SMILES for [(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is C[C@H]1COCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]sc5c4)c23)C1.

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

The InChIKey is VPUXWFQFODZDKI-STQMWFEESA-N. The full InChI is InChI=1S/C22H23N5O2S2/c1-12-10-29-7-6-27(12)22(28)13-2-4-15-17(8-13)30-21-19(15)20(23-11-24-21)25-14-3-5-16-18(9-14)31-26-16/h3,5,9,11-13,26H,2,4,6-8,10H2,1H3,(H,23,24,25)/t12-,13-/m0/s1.

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

[(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 453.59 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 118554302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).