7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-5-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5,7-dicarboxamide

C30H23N9O7S — CID 136658979

About 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-5-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5,7-dicarboxamide

7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-5-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5,7-dicarboxamide (PubChem CID 136658979) has the molecular formula C30H23N9O7S and a molecular weight of 653.64 g/mol. Its IUPAC name is 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-5-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-5-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 136658979
• Molecular Formula: C30H23N9O7S
• Molecular Weight: 653.64 g/mol
• Exact Mass: 653.14
• IUPAC Name: 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-5-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5,7-dicarboxamide
• SMILES: Nc1c(NCc2cccc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5cc(-c6noc(=O)[nH]6)ccc54)n4c(=S)onc4n3)c2)c(=O)c1=O
• InChI: InChI=1S/C30H23N9O7S/c31-21-22(24(41)23(21)40)32-11-13-2-1-3-14(8-13)12-33-26(42)19-10-20(39-28(35-19)38-46-30(39)47)27(43)34-18-7-5-15-9-16(4-6-17(15)18)25-36-29(44)45-37-25/h1-4,6,8-10,18,32H,5,7,11-12,31H2,(H,33,42)(H,34,43)(H,36,37,44)/t18-/m0/s1
• InChIKey: IRFDBUHEARBKPL-SFHVURJKSA-N
• XLogP: 1.53
• TPSA: 232.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.64
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-5-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-5-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5,7-dicarboxamide (CID 136658979) is 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-5-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-5-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-5-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5,7-dicarboxamide is Nc1c(NCc2cccc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5cc(-c6noc(=O)[nH]6)ccc54)n4c(=S)onc4n3)c2)c(=O)c1=O.

What is the InChIKey of 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-5-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is IRFDBUHEARBKPL-SFHVURJKSA-N. The full InChI is InChI=1S/C30H23N9O7S/c31-21-22(24(41)23(21)40)32-11-13-2-1-3-14(8-13)12-33-26(42)19-10-20(39-28(35-19)38-46-30(39)47)27(43)34-18-7-5-15-9-16(4-6-17(15)18)25-36-29(44)45-37-25/h1-4,6,8-10,18,32H,5,7,11-12,31H2,(H,33,42)(H,34,43)(H,36,37,44)/t18-/m0/s1.

What are the key properties of 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-5-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5,7-dicarboxamide?

7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-5-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 653.64 g/mol, XLogP of 1.53, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-5-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 136658979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).