2-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)acetamide

C18H16N4O2S — CID 30849765

IUPAC2-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1ccc2[nH]c3c(=O)n(CC(=O)NCc4cccs4)cnc3c2c1
InChIInChI=1S/C18H16N4O2S/c1-11-4-5-14-13(7-11)16-17(21-14)18(24)22(10-20-16)9-15(23)19-8-12-3-2-6-25-12/h2-7,10,21H,8-9H2,1H3,(H,19,23)
InChIKeyDJJNCWALUVLGGK-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.56
Rot. Bonds4

About 2-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)acetamide

2-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 30849765) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID30849765
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name2-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1ccc2[nH]c3c(=O)n(CC(=O)NCc4cccs4)cnc3c2c1
InChIInChI=1S/C18H16N4O2S/c1-11-4-5-14-13(7-11)16-17(21-14)18(24)22(10-20-16)9-15(23)19-8-12-3-2-6-25-12/h2-7,10,21H,8-9H2,1H3,(H,19,23)
InChIKeyDJJNCWALUVLGGK-UHFFFAOYSA-N
XLogP2.56
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)acetamide (CID 30849765) is 2-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)acetamide is Cc1ccc2[nH]c3c(=O)n(CC(=O)NCc4cccs4)cnc3c2c1.
What is the InChIKey of 2-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is DJJNCWALUVLGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-11-4-5-14-13(7-11)16-17(21-14)18(24)22(10-20-16)9-15(23)19-8-12-3-2-6-25-12/h2-7,10,21H,8-9H2,1H3,(H,19,23).
What are the key properties of 2-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
2-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 352.42 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 30849765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).