N-(5-chloro-2-methoxyphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

C21H27ClN4O3S — CID 18578760

IUPACN-(5-chloro-2-methoxyphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nc(=O)n(CCN(C)C)c2c1CCCC2
InChIInChI=1S/C21H27ClN4O3S/c1-25(2)10-11-26-17-7-5-4-6-15(17)20(24-21(26)28)30-13-19(27)23-16-12-14(22)8-9-18(16)29-3/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,23,27)
InChIKeyBRIWDJLSRRCHRH-UHFFFAOYSA-N
MW450.99 g/mol
LogP3.08
Rot. Bonds8

About N-(5-chloro-2-methoxyphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

N-(5-chloro-2-methoxyphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (PubChem CID 18578760) has the molecular formula C21H27ClN4O3S and a molecular weight of 450.99 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
PubChem CID18578760
Molecular FormulaC21H27ClN4O3S
Molecular Weight450.99 g/mol
Exact Mass450.15
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nc(=O)n(CCN(C)C)c2c1CCCC2
InChIInChI=1S/C21H27ClN4O3S/c1-25(2)10-11-26-17-7-5-4-6-15(17)20(24-21(26)28)30-13-19(27)23-16-12-14(22)8-9-18(16)29-3/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,23,27)
InChIKeyBRIWDJLSRRCHRH-UHFFFAOYSA-N
XLogP3.08
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (CID 18578760) is N-(5-chloro-2-methoxyphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is COc1ccc(Cl)cc1NC(=O)CSc1nc(=O)n(CCN(C)C)c2c1CCCC2.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The InChIKey is BRIWDJLSRRCHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3S/c1-25(2)10-11-26-17-7-5-4-6-15(17)20(24-21(26)28)30-13-19(27)23-16-12-14(22)8-9-18(16)29-3/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,23,27).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
N-(5-chloro-2-methoxyphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide has a molecular weight of 450.99 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 18578760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).