N-[(4-methylsulfanylphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide

C21H20N4O2S — CID 45499845

IUPACN-[(4-methylsulfanylphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
SMILESCSc1ccc(CNC(=O)CCn2cnc3c([nH]c4ccccc43)c2=O)cc1
InChIInChI=1S/C21H20N4O2S/c1-28-15-8-6-14(7-9-15)12-22-18(26)10-11-25-13-23-19-16-4-2-3-5-17(16)24-20(19)21(25)27/h2-9,13,24H,10-12H2,1H3,(H,22,26)
InChIKeyKTJPNFGKWGMPSC-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.31
Rot. Bonds6

About N-[(4-methylsulfanylphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide

N-[(4-methylsulfanylphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide (PubChem CID 45499845) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
PubChem CID45499845
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
SMILESCSc1ccc(CNC(=O)CCn2cnc3c([nH]c4ccccc43)c2=O)cc1
InChIInChI=1S/C21H20N4O2S/c1-28-15-8-6-14(7-9-15)12-22-18(26)10-11-25-13-23-19-16-4-2-3-5-17(16)24-20(19)21(25)27/h2-9,13,24H,10-12H2,1H3,(H,22,26)
InChIKeyKTJPNFGKWGMPSC-UHFFFAOYSA-N
XLogP3.31
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide (CID 45499845) is N-[(4-methylsulfanylphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide is CSc1ccc(CNC(=O)CCn2cnc3c([nH]c4ccccc43)c2=O)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
The InChIKey is KTJPNFGKWGMPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-28-15-8-6-14(7-9-15)12-22-18(26)10-11-25-13-23-19-16-4-2-3-5-17(16)24-20(19)21(25)27/h2-9,13,24H,10-12H2,1H3,(H,22,26).
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
N-[(4-methylsulfanylphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide has a molecular weight of 392.48 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide is sourced from PubChem (CID 45499845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).