N-(2-chloro-3-pyridinyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C18H17ClN4O3S — CID 2469944

IUPACN-(2-chloro-3-pyridinyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOCCn1c(SCC(=O)Nc2cccnc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C18H17ClN4O3S/c1-26-10-9-23-17(25)12-5-2-3-6-13(12)22-18(23)27-11-15(24)21-14-7-4-8-20-16(14)19/h2-8H,9-11H2,1H3,(H,21,24)
InChIKeyWFAWTCWQWIGXQT-UHFFFAOYSA-N
MW404.88 g/mol
LogP2.82
Rot. Bonds7

About N-(2-chloro-3-pyridinyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(2-chloro-3-pyridinyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2469944) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2469944
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC NameN-(2-chloro-3-pyridinyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOCCn1c(SCC(=O)Nc2cccnc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C18H17ClN4O3S/c1-26-10-9-23-17(25)12-5-2-3-6-13(12)22-18(23)27-11-15(24)21-14-7-4-8-20-16(14)19/h2-8H,9-11H2,1H3,(H,21,24)
InChIKeyWFAWTCWQWIGXQT-UHFFFAOYSA-N
XLogP2.82
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2469944) is N-(2-chloro-3-pyridinyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COCCn1c(SCC(=O)Nc2cccnc2Cl)nc2ccccc2c1=O.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is WFAWTCWQWIGXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c1-26-10-9-23-17(25)12-5-2-3-6-13(12)22-18(23)27-11-15(24)21-14-7-4-8-20-16(14)19/h2-8H,9-11H2,1H3,(H,21,24).
What are the key properties of N-(2-chloro-3-pyridinyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(2-chloro-3-pyridinyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 404.88 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2469944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).