2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide

C21H24ClN3O4S — CID 42402920

IUPAC2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCOCCCn1c(SCC(=O)N(C)Cc2ccc(C)o2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H24ClN3O4S/c1-14-5-7-16(29-14)12-24(2)19(26)13-30-21-23-18-11-15(22)6-8-17(18)20(27)25(21)9-4-10-28-3/h5-8,11H,4,9-10,12-13H2,1-3H3
InChIKeyZIDSHOOJYLOBFV-UHFFFAOYSA-N
MW449.96 g/mol
LogP3.74
Rot. Bonds9

About 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide

2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 42402920) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
PubChem CID42402920
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCOCCCn1c(SCC(=O)N(C)Cc2ccc(C)o2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H24ClN3O4S/c1-14-5-7-16(29-14)12-24(2)19(26)13-30-21-23-18-11-15(22)6-8-17(18)20(27)25(21)9-4-10-28-3/h5-8,11H,4,9-10,12-13H2,1-3H3
InChIKeyZIDSHOOJYLOBFV-UHFFFAOYSA-N
XLogP3.74
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.74
H-Bond Donors ≤ 50
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 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide?
The IUPAC name of 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 42402920) is 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide?
The canonical SMILES for 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide is COCCCn1c(SCC(=O)N(C)Cc2ccc(C)o2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide?
The InChIKey is ZIDSHOOJYLOBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-14-5-7-16(29-14)12-24(2)19(26)13-30-21-23-18-11-15(22)6-8-17(18)20(27)25(21)9-4-10-28-3/h5-8,11H,4,9-10,12-13H2,1-3H3.
What are the key properties of 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide?
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 449.96 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 42402920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).