6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-chlorospiro[2H-indolizine-3,3'-thietane]-1,5-dione

C24H22ClN5O3S2 — CID 159359501

About 6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-chlorospiro[2H-indolizine-3,3'-thietane]-1,5-dione

6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-chlorospiro[2H-indolizine-3,3'-thietane]-1,5-dione (PubChem CID 159359501) has the molecular formula C24H22ClN5O3S2 and a molecular weight of 528.06 g/mol. Its IUPAC name is 6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-chlorospiro[2H-indolizine-3,3'-thietane]-1,5-dione.

Molecular Properties

• Compound Name: 6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-chlorospiro[2H-indolizine-3,3'-thietane]-1,5-dione
• PubChem CID: 159359501
• Molecular Formula: C24H22ClN5O3S2
• Molecular Weight: 528.06 g/mol
• Exact Mass: 527.09
• IUPAC Name: 6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-chlorospiro[2H-indolizine-3,3'-thietane]-1,5-dione
• SMILES: O=C1CC2(CSC2)n2c1c(Cl)cc(Nc1ncnc3sc4c(c13)CC[C@H](C(=O)N1CCC1)C4)c2=O
• InChI: InChI=1S/C24H22ClN5O3S2/c25-14-7-15(23(33)30-19(14)16(31)8-24(30)9-34-10-24)28-20-18-13-3-2-12(22(32)29-4-1-5-29)6-17(13)35-21(18)27-11-26-20/h7,11-12H,1-6,8-10H2,(H,26,27,28)/t12-/m0/s1
• InChIKey: LIIVUOYYNHJALK-LBPRGKRZSA-N
• XLogP: 3.62
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.06
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-chlorospiro[2H-indolizine-3,3'-thietane]-1,5-dione?

The IUPAC name of 6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-chlorospiro[2H-indolizine-3,3'-thietane]-1,5-dione (CID 159359501) is 6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-chlorospiro[2H-indolizine-3,3'-thietane]-1,5-dione.

What is the SMILES notation for 6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-chlorospiro[2H-indolizine-3,3'-thietane]-1,5-dione?

The canonical SMILES for 6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-chlorospiro[2H-indolizine-3,3'-thietane]-1,5-dione is O=C1CC2(CSC2)n2c1c(Cl)cc(Nc1ncnc3sc4c(c13)CC[C@H](C(=O)N1CCC1)C4)c2=O.

What is the InChIKey of 6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-chlorospiro[2H-indolizine-3,3'-thietane]-1,5-dione?

The InChIKey is LIIVUOYYNHJALK-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H22ClN5O3S2/c25-14-7-15(23(33)30-19(14)16(31)8-24(30)9-34-10-24)28-20-18-13-3-2-12(22(32)29-4-1-5-29)6-17(13)35-21(18)27-11-26-20/h7,11-12H,1-6,8-10H2,(H,26,27,28)/t12-/m0/s1.

What are the key properties of 6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-chlorospiro[2H-indolizine-3,3'-thietane]-1,5-dione?

6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-chlorospiro[2H-indolizine-3,3'-thietane]-1,5-dione has a molecular weight of 528.06 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-chlorospiro[2H-indolizine-3,3'-thietane]-1,5-dione is sourced from PubChem (CID 159359501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).