N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide

C20H18ClN3O2S — CID 71898087

IUPACN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
SMILESCc1nc2ccccc2c(=O)n1CC(=O)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C20H18ClN3O2S/c1-12-22-16-5-3-2-4-14(16)20(26)24(12)11-19(25)23-17-8-9-27-18-7-6-13(21)10-15(17)18/h2-7,10,17H,8-9,11H2,1H3,(H,23,25)
InChIKeyCCQPFKSHZULOPP-UHFFFAOYSA-N
MW399.90 g/mol
LogP3.71
Rot. Bonds3

About N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide

N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide (PubChem CID 71898087) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
PubChem CID71898087
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC NameN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
SMILESCc1nc2ccccc2c(=O)n1CC(=O)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C20H18ClN3O2S/c1-12-22-16-5-3-2-4-14(16)20(26)24(12)11-19(25)23-17-8-9-27-18-7-6-13(21)10-15(17)18/h2-7,10,17H,8-9,11H2,1H3,(H,23,25)
InChIKeyCCQPFKSHZULOPP-UHFFFAOYSA-N
XLogP3.71
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
CID 46656521
N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylacetamide
CID 39726216
2-(1,3-benzothiazol-2-ylmethoxy)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 46656558
N-(4,5-dimethoxy-2,3-dihydro-1H-inden-1-yl)-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 167789573
N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 25497262
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 41036870
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(methylamino)acetamide;hydrochloride
CID 119696427
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 24509591
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 43034323
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 27856526
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 24509431
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide
CID 43045487

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide (CID 71898087) is N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide is Cc1nc2ccccc2c(=O)n1CC(=O)NC1CCSc2ccc(Cl)cc21.
What is the InChIKey of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is CCQPFKSHZULOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-12-22-16-5-3-2-4-14(16)20(26)24(12)11-19(25)23-17-8-9-27-18-7-6-13(21)10-15(17)18/h2-7,10,17H,8-9,11H2,1H3,(H,23,25).
What are the key properties of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide?
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 399.90 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 71898087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).