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

C19H18N4O2S — CID 30848861

IUPAC3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1ccc2[nH]c3c(=O)n(CCC(=O)NCc4cccs4)cnc3c2c1
InChIInChI=1S/C19H18N4O2S/c1-12-4-5-15-14(9-12)17-18(22-15)19(25)23(11-21-17)7-6-16(24)20-10-13-3-2-8-26-13/h2-5,8-9,11,22H,6-7,10H2,1H3,(H,20,24)
InChIKeyDTCYAIMWJADYII-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.95
Rot. Bonds5

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

3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 30848861) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide
PubChem CID30848861
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1ccc2[nH]c3c(=O)n(CCC(=O)NCc4cccs4)cnc3c2c1
InChIInChI=1S/C19H18N4O2S/c1-12-4-5-15-14(9-12)17-18(22-15)19(25)23(11-21-17)7-6-16(24)20-10-13-3-2-8-26-13/h2-5,8-9,11,22H,6-7,10H2,1H3,(H,20,24)
InChIKeyDTCYAIMWJADYII-UHFFFAOYSA-N
XLogP2.95
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide (CID 30848861) is 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide is Cc1ccc2[nH]c3c(=O)n(CCC(=O)NCc4cccs4)cnc3c2c1.
What is the InChIKey of 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is DTCYAIMWJADYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-12-4-5-15-14(9-12)17-18(22-15)19(25)23(11-21-17)7-6-16(24)20-10-13-3-2-8-26-13/h2-5,8-9,11,22H,6-7,10H2,1H3,(H,20,24).
What are the key properties of 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide?
3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 366.45 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 30848861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).