N-methyl-2-[2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethylsulfanyl]acetamide

C16H20N4O3S2 — CID 2550870

IUPACN-methyl-2-[2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethylsulfanyl]acetamide
SMILESCNC(=O)CSCCn1c(SCC(=O)NC)nc2ccccc2c1=O
InChIInChI=1S/C16H20N4O3S2/c1-17-13(21)9-24-8-7-20-15(23)11-5-3-4-6-12(11)19-16(20)25-10-14(22)18-2/h3-6H,7-10H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyFALKHEPZHUODDA-UHFFFAOYSA-N
MW380.50 g/mol
LogP0.71
Rot. Bonds8

About N-methyl-2-[2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethylsulfanyl]acetamide

N-methyl-2-[2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethylsulfanyl]acetamide (PubChem CID 2550870) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is N-methyl-2-[2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethylsulfanyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethylsulfanyl]acetamide
PubChem CID2550870
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC NameN-methyl-2-[2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethylsulfanyl]acetamide
SMILESCNC(=O)CSCCn1c(SCC(=O)NC)nc2ccccc2c1=O
InChIInChI=1S/C16H20N4O3S2/c1-17-13(21)9-24-8-7-20-15(23)11-5-3-4-6-12(11)19-16(20)25-10-14(22)18-2/h3-6H,7-10H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyFALKHEPZHUODDA-UHFFFAOYSA-N
XLogP0.71
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethylsulfanyl]acetamide?
The IUPAC name of N-methyl-2-[2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethylsulfanyl]acetamide (CID 2550870) is N-methyl-2-[2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethylsulfanyl]acetamide.
What is the SMILES notation for N-methyl-2-[2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethylsulfanyl]acetamide?
The canonical SMILES for N-methyl-2-[2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethylsulfanyl]acetamide is CNC(=O)CSCCn1c(SCC(=O)NC)nc2ccccc2c1=O.
What is the InChIKey of N-methyl-2-[2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethylsulfanyl]acetamide?
The InChIKey is FALKHEPZHUODDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S2/c1-17-13(21)9-24-8-7-20-15(23)11-5-3-4-6-12(11)19-16(20)25-10-14(22)18-2/h3-6H,7-10H2,1-2H3,(H,17,21)(H,18,22).
What are the key properties of N-methyl-2-[2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethylsulfanyl]acetamide?
N-methyl-2-[2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethylsulfanyl]acetamide has a molecular weight of 380.50 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethylsulfanyl]acetamide is sourced from PubChem (CID 2550870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).