N-(1,3-benzodioxol-5-yl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

C27H22N4O4S — CID 2156067

About N-(1,3-benzodioxol-5-yl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (PubChem CID 2156067) has the molecular formula C27H22N4O4S and a molecular weight of 498.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
• PubChem CID: 2156067
• Molecular Formula: C27H22N4O4S
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.14
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
• SMILES: Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3c([nH]c4ccccc43)c2=O)c1
• InChI: InChI=1S/C27H22N4O4S/c1-15-9-16(2)11-18(10-15)31-26(33)25-24(19-5-3-4-6-20(19)29-25)30-27(31)36-13-23(32)28-17-7-8-21-22(12-17)35-14-34-21/h3-12,29H,13-14H2,1-2H3,(H,28,32)
• InChIKey: NQJDWLQRWPTWPQ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (CID 2156067) is N-(1,3-benzodioxol-5-yl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3c([nH]c4ccccc43)c2=O)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?

The InChIKey is NQJDWLQRWPTWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4S/c1-15-9-16(2)11-18(10-15)31-26(33)25-24(19-5-3-4-6-20(19)29-25)30-27(31)36-13-23(32)28-17-7-8-21-22(12-17)35-14-34-21/h3-12,29H,13-14H2,1-2H3,(H,28,32).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?

N-(1,3-benzodioxol-5-yl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide has a molecular weight of 498.56 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2156067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).