(15R)-5-[2-chloro-5-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one

C22H19ClN6O4S2 — CID 170969926

About (15R)-5-[2-chloro-5-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one

(15R)-5-[2-chloro-5-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one (PubChem CID 170969926) has the molecular formula C22H19ClN6O4S2 and a molecular weight of 531.02 g/mol. Its IUPAC name is (15R)-5-[2-chloro-5-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one.

Molecular Properties

• Compound Name: (15R)-5-[2-chloro-5-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
• PubChem CID: 170969926
• Molecular Formula: C22H19ClN6O4S2
• Molecular Weight: 531.02 g/mol
• Exact Mass: 530.06
• IUPAC Name: (15R)-5-[2-chloro-5-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)ncc5CS(=O)(=O)C5CC5)cnc4c23)C(=O)N1
• InChI: InChI=1S/C22H19ClN6O4S2/c1-10-6-24-18-16-14(34-19(18)20(30)27-10)5-4-13-17(16)25-8-15(28-13)33-21-11(7-26-22(23)29-21)9-35(31,32)12-2-3-12/h4-5,7-8,10,12,24H,2-3,6,9H2,1H3,(H,27,30)/t10-/m1/s1
• InChIKey: QREILTFDTDWAGB-SNVBAGLBSA-N
• XLogP: 3.70
• TPSA: 136.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.02
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (15R)-5-[2-chloro-5-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one?

The IUPAC name of (15R)-5-[2-chloro-5-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one (CID 170969926) is (15R)-5-[2-chloro-5-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one.

What is the SMILES notation for (15R)-5-[2-chloro-5-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one?

The canonical SMILES for (15R)-5-[2-chloro-5-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one is C[C@@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)ncc5CS(=O)(=O)C5CC5)cnc4c23)C(=O)N1.

What is the InChIKey of (15R)-5-[2-chloro-5-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one?

The InChIKey is QREILTFDTDWAGB-SNVBAGLBSA-N. The full InChI is InChI=1S/C22H19ClN6O4S2/c1-10-6-24-18-16-14(34-19(18)20(30)27-10)5-4-13-17(16)25-8-15(28-13)33-21-11(7-26-22(23)29-21)9-35(31,32)12-2-3-12/h4-5,7-8,10,12,24H,2-3,6,9H2,1H3,(H,27,30)/t10-/m1/s1.

What are the key properties of (15R)-5-[2-chloro-5-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one?

(15R)-5-[2-chloro-5-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one has a molecular weight of 531.02 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (15R)-5-[2-chloro-5-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one is sourced from PubChem (CID 170969926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).