2-[2-[2-[5-[[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7,8-dimethyl-4-oxo-7H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3,4-thiadiazol-3-ium-3-yl]cyclopropyl]-4-methoxyphenyl]-3-[[1-(1,3-difluoropropyl)pyrazol-4-yl]methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one

C53H49F2N8O6S3+ — CID 177001115

About 2-[2-[2-[5-[[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7,8-dimethyl-4-oxo-7H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3,4-thiadiazol-3-ium-3-yl]cyclopropyl]-4-methoxyphenyl]-3-[[1-(1,3-difluoropropyl)pyrazol-4-yl]methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[2-[2-[5-[[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7,8-dimethyl-4-oxo-7H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3,4-thiadiazol-3-ium-3-yl]cyclopropyl]-4-methoxyphenyl]-3-[[1-(1,3-difluoropropyl)pyrazol-4-yl]methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 177001115) has the molecular formula C53H49F2N8O6S3+ and a molecular weight of 1028.22 g/mol. Its IUPAC name is 2-[2-[2-[5-[[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7,8-dimethyl-4-oxo-7H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3,4-thiadiazol-3-ium-3-yl]cyclopropyl]-4-methoxyphenyl]-3-[[1-(1,3-difluoropropyl)pyrazol-4-yl]methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-[2-[5-[[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7,8-dimethyl-4-oxo-7H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3,4-thiadiazol-3-ium-3-yl]cyclopropyl]-4-methoxyphenyl]-3-[[1-(1,3-difluoropropyl)pyrazol-4-yl]methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 177001115
• Molecular Formula: C53H49F2N8O6S3+
• Molecular Weight: 1028.22 g/mol
• Exact Mass: 1027.29
• IUPAC Name: 2-[2-[2-[5-[[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7,8-dimethyl-4-oxo-7H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3,4-thiadiazol-3-ium-3-yl]cyclopropyl]-4-methoxyphenyl]-3-[[1-(1,3-difluoropropyl)pyrazol-4-yl]methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: COc1ccc(-c2nc3sc4c(c3c(=O)n2Cc2n[n+](C3CC3c3cc(OC)ccc3-c3nc5sc6c(O)c(C)ccc6c5c(=O)n3Cc3cnn(C(F)CCF)c3)cs2)C=CC(C)C4(C)O)c(C2CC2)c1
• InChI: InChI=1S/C53H48F2N8O6S3/c1-26-6-12-34-42-49(71-45(34)44(26)64)57-48(60(51(42)65)22-28-21-56-62(23-28)40(55)16-17-54)33-15-11-31(69-5)19-37(33)38-20-39(38)63-25-70-41(59-63)24-61-47(32-14-10-30(68-4)18-36(32)29-8-9-29)58-50-43(52(61)66)35-13-7-27(2)53(3,67)46(35)72-50/h6-7,10-15,18-19,21,23,25,27,29,38-40,67H,8-9,16-17,20,22,24H2,1-5H3/p+1
• InChIKey: NBPNZMGUOJBBER-UHFFFAOYSA-O
• XLogP: 10.09
• TPSA: 163.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.22
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[5-[[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7,8-dimethyl-4-oxo-7H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3,4-thiadiazol-3-ium-3-yl]cyclopropyl]-4-methoxyphenyl]-3-[[1-(1,3-difluoropropyl)pyrazol-4-yl]methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[2-[2-[5-[[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7,8-dimethyl-4-oxo-7H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3,4-thiadiazol-3-ium-3-yl]cyclopropyl]-4-methoxyphenyl]-3-[[1-(1,3-difluoropropyl)pyrazol-4-yl]methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 177001115) is 2-[2-[2-[5-[[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7,8-dimethyl-4-oxo-7H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3,4-thiadiazol-3-ium-3-yl]cyclopropyl]-4-methoxyphenyl]-3-[[1-(1,3-difluoropropyl)pyrazol-4-yl]methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[2-[2-[5-[[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7,8-dimethyl-4-oxo-7H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3,4-thiadiazol-3-ium-3-yl]cyclopropyl]-4-methoxyphenyl]-3-[[1-(1,3-difluoropropyl)pyrazol-4-yl]methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[2-[2-[5-[[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7,8-dimethyl-4-oxo-7H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3,4-thiadiazol-3-ium-3-yl]cyclopropyl]-4-methoxyphenyl]-3-[[1-(1,3-difluoropropyl)pyrazol-4-yl]methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(-c2nc3sc4c(c3c(=O)n2Cc2n[n+](C3CC3c3cc(OC)ccc3-c3nc5sc6c(O)c(C)ccc6c5c(=O)n3Cc3cnn(C(F)CCF)c3)cs2)C=CC(C)C4(C)O)c(C2CC2)c1.

What is the InChIKey of 2-[2-[2-[5-[[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7,8-dimethyl-4-oxo-7H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3,4-thiadiazol-3-ium-3-yl]cyclopropyl]-4-methoxyphenyl]-3-[[1-(1,3-difluoropropyl)pyrazol-4-yl]methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is NBPNZMGUOJBBER-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H48F2N8O6S3/c1-26-6-12-34-42-49(71-45(34)44(26)64)57-48(60(51(42)65)22-28-21-56-62(23-28)40(55)16-17-54)33-15-11-31(69-5)19-37(33)38-20-39(38)63-25-70-41(59-63)24-61-47(32-14-10-30(68-4)18-36(32)29-8-9-29)58-50-43(52(61)66)35-13-7-27(2)53(3,67)46(35)72-50/h6-7,10-15,18-19,21,23,25,27,29,38-40,67H,8-9,16-17,20,22,24H2,1-5H3/p+1.

What are the key properties of 2-[2-[2-[5-[[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7,8-dimethyl-4-oxo-7H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3,4-thiadiazol-3-ium-3-yl]cyclopropyl]-4-methoxyphenyl]-3-[[1-(1,3-difluoropropyl)pyrazol-4-yl]methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-[2-[2-[5-[[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7,8-dimethyl-4-oxo-7H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3,4-thiadiazol-3-ium-3-yl]cyclopropyl]-4-methoxyphenyl]-3-[[1-(1,3-difluoropropyl)pyrazol-4-yl]methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 1028.22 g/mol, XLogP of 10.09, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[5-[[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7,8-dimethyl-4-oxo-7H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3,4-thiadiazol-3-ium-3-yl]cyclopropyl]-4-methoxyphenyl]-3-[[1-(1,3-difluoropropyl)pyrazol-4-yl]methyl]-8-hydroxy-7-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 177001115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).