2,2-dimethylpropyl-[3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-thiophen-2-ylpropyl]carbamic acid

C28H35N5O4S2 — CID 146401282

About 2,2-dimethylpropyl-[3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-thiophen-2-ylpropyl]carbamic acid

2,2-dimethylpropyl-[3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-thiophen-2-ylpropyl]carbamic acid (PubChem CID 146401282) has the molecular formula C28H35N5O4S2 and a molecular weight of 569.75 g/mol. Its IUPAC name is 2,2-dimethylpropyl-[3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-thiophen-2-ylpropyl]carbamic acid.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl-[3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-thiophen-2-ylpropyl]carbamic acid
• PubChem CID: 146401282
• Molecular Formula: C28H35N5O4S2
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.21
• IUPAC Name: 2,2-dimethylpropyl-[3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-thiophen-2-ylpropyl]carbamic acid
• SMILES: CSc1ncc2c(n1)N(C)CCN(c1cccc(OC(CCN(CC(C)(C)C)C(=O)O)c3cccs3)c1)C2=O
• InChI: InChI=1S/C28H35N5O4S2/c1-28(2,3)18-32(27(35)36)12-11-22(23-10-7-15-39-23)37-20-9-6-8-19(16-20)33-14-13-31(4)24-21(25(33)34)17-29-26(30-24)38-5/h6-10,15-17,22H,11-14,18H2,1-5H3,(H,35,36)
• InChIKey: FSILAKDRYNOQNZ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl-[3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-thiophen-2-ylpropyl]carbamic acid?

The IUPAC name of 2,2-dimethylpropyl-[3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-thiophen-2-ylpropyl]carbamic acid (CID 146401282) is 2,2-dimethylpropyl-[3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-thiophen-2-ylpropyl]carbamic acid.

What is the SMILES notation for 2,2-dimethylpropyl-[3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-thiophen-2-ylpropyl]carbamic acid?

The canonical SMILES for 2,2-dimethylpropyl-[3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-thiophen-2-ylpropyl]carbamic acid is CSc1ncc2c(n1)N(C)CCN(c1cccc(OC(CCN(CC(C)(C)C)C(=O)O)c3cccs3)c1)C2=O.

What is the InChIKey of 2,2-dimethylpropyl-[3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-thiophen-2-ylpropyl]carbamic acid?

The InChIKey is FSILAKDRYNOQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4S2/c1-28(2,3)18-32(27(35)36)12-11-22(23-10-7-15-39-23)37-20-9-6-8-19(16-20)33-14-13-31(4)24-21(25(33)34)17-29-26(30-24)38-5/h6-10,15-17,22H,11-14,18H2,1-5H3,(H,35,36).

What are the key properties of 2,2-dimethylpropyl-[3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-thiophen-2-ylpropyl]carbamic acid?

2,2-dimethylpropyl-[3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-thiophen-2-ylpropyl]carbamic acid has a molecular weight of 569.75 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl-[3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-thiophen-2-ylpropyl]carbamic acid is sourced from PubChem (CID 146401282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).