2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide

C21H24ClN3O2S2 — CID 31458869

IUPAC2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCCCn1c(SCC(=O)N(C)Cc2cccs2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H24ClN3O2S2/c1-3-4-5-10-25-20(27)17-9-8-15(22)12-18(17)23-21(25)29-14-19(26)24(2)13-16-7-6-11-28-16/h6-9,11-12H,3-5,10,13-14H2,1-2H3
InChIKeyJQSAHARRWXFCKZ-UHFFFAOYSA-N
MW450.03 g/mol
LogP5.05
Rot. Bonds9

About 2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide

2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 31458869) has the molecular formula C21H24ClN3O2S2 and a molecular weight of 450.03 g/mol. Its IUPAC name is 2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID31458869
Molecular FormulaC21H24ClN3O2S2
Molecular Weight450.03 g/mol
Exact Mass449.10
IUPAC Name2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCCCn1c(SCC(=O)N(C)Cc2cccs2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H24ClN3O2S2/c1-3-4-5-10-25-20(27)17-9-8-15(22)12-18(17)23-21(25)29-14-19(26)24(2)13-16-7-6-11-28-16/h6-9,11-12H,3-5,10,13-14H2,1-2H3
InChIKeyJQSAHARRWXFCKZ-UHFFFAOYSA-N
XLogP5.05
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.03
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 112777902
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 31720856
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 7876150
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 42402920
N-tert-butyl-2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylacetamide
CID 7797003
7-chloro-2-methylsulfanyl-3-pentylquinazolin-4-one
CID 112777915
2-[[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]-methylamino]-N-propylacetamide
CID 9458202
7-chloro-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-pentylquinazolin-4-one
CID 84603704
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(1-thiophen-2-ylethyl)acetamide
CID 16510330
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-ethyl-N-phenylacetamide
CID 7738199
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 9329551
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 2488402

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide (CID 31458869) is 2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide is CCCCCn1c(SCC(=O)N(C)Cc2cccs2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is JQSAHARRWXFCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2S2/c1-3-4-5-10-25-20(27)17-9-8-15(22)12-18(17)23-21(25)29-14-19(26)24(2)13-16-7-6-11-28-16/h6-9,11-12H,3-5,10,13-14H2,1-2H3.
What are the key properties of 2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide?
2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 450.03 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 31458869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).