(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide

C18H22ClN3O3S — CID 7798468

IUPAC(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
SMILESCOCCCn1c(S[C@H](C)C(=O)NC2CC2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C18H22ClN3O3S/c1-11(16(23)20-13-5-6-13)26-18-21-15-10-12(19)4-7-14(15)17(24)22(18)8-3-9-25-2/h4,7,10-11,13H,3,5-6,8-9H2,1-2H3,(H,20,23)/t11-/m1/s1
InChIKeyHXKHEERJSPNIJV-LLVKDONJSA-N
MW395.91 g/mol
LogP2.85
Rot. Bonds8

About (2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide

(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide (PubChem CID 7798468) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is (2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide.

Molecular Properties

Compound Name(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
PubChem CID7798468
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
SMILESCOCCCn1c(S[C@H](C)C(=O)NC2CC2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C18H22ClN3O3S/c1-11(16(23)20-13-5-6-13)26-18-21-15-10-12(19)4-7-14(15)17(24)22(18)8-3-9-25-2/h4,7,10-11,13H,3,5-6,8-9H2,1-2H3,(H,20,23)/t11-/m1/s1
InChIKeyHXKHEERJSPNIJV-LLVKDONJSA-N
XLogP2.85
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 52.85
H-Bond Donors ≤ 51
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-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide
CID 55524048
(2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8578602
2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylcyclohexyl)propanamide
CID 43024016
(2S)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-2-cyano-3-methylbutan-2-yl]propanamide
CID 26010648
2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide
CID 46811396
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46622053
(2R)-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7739417
N-cyclopropyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 24686290
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 51235316
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7798464
2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 43024010
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide
CID 46623475

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide?
The IUPAC name of (2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide (CID 7798468) is (2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide.
What is the SMILES notation for (2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide?
The canonical SMILES for (2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide is COCCCn1c(S[C@H](C)C(=O)NC2CC2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of (2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide?
The InChIKey is HXKHEERJSPNIJV-LLVKDONJSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-11(16(23)20-13-5-6-13)26-18-21-15-10-12(19)4-7-14(15)17(24)22(18)8-3-9-25-2/h4,7,10-11,13H,3,5-6,8-9H2,1-2H3,(H,20,23)/t11-/m1/s1.
What are the key properties of (2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide?
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide has a molecular weight of 395.91 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide is sourced from PubChem (CID 7798468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).