(15R)-5-[2-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]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

C24H24ClN7O4S2 — CID 170969541

About (15R)-5-[2-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]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-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]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 170969541) has the molecular formula C24H24ClN7O4S2 and a molecular weight of 574.09 g/mol. Its IUPAC name is (15R)-5-[2-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]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-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]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: 170969541
• Molecular Formula: C24H24ClN7O4S2
• Molecular Weight: 574.09 g/mol
• Exact Mass: 573.10
• IUPAC Name: (15R)-5-[2-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]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: CC1CS(=O)(=O)CCN1Cc1cnc(Cl)nc1Oc1cnc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1
• InChI: InChI=1S/C24H24ClN7O4S2/c1-12-7-26-20-18-16(37-21(20)22(33)29-12)4-3-15-19(18)27-9-17(30-15)36-23-14(8-28-24(25)31-23)10-32-5-6-38(34,35)11-13(32)2/h3-4,8-9,12-13,26H,5-7,10-11H2,1-2H3,(H,29,33)/t12-,13?/m1/s1
• InChIKey: QKFBAHWNEKZERB-PZORYLMUSA-N
• XLogP: 3.24
• TPSA: 139.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.09
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (15R)-5-[2-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]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-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]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 170969541) is (15R)-5-[2-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]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-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]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-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]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 CC1CS(=O)(=O)CCN1Cc1cnc(Cl)nc1Oc1cnc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1.

What is the InChIKey of (15R)-5-[2-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]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 QKFBAHWNEKZERB-PZORYLMUSA-N. The full InChI is InChI=1S/C24H24ClN7O4S2/c1-12-7-26-20-18-16(37-21(20)22(33)29-12)4-3-15-19(18)27-9-17(30-15)36-23-14(8-28-24(25)31-23)10-32-5-6-38(34,35)11-13(32)2/h3-4,8-9,12-13,26H,5-7,10-11H2,1-2H3,(H,29,33)/t12-,13?/m1/s1.

What are the key properties of (15R)-5-[2-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]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-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]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 574.09 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (15R)-5-[2-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]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 170969541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).