N-(3-chloro-4-methylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

C21H27ClN4O2S — CID 18578755

IUPACN-(3-chloro-4-methylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)cc1Cl
InChIInChI=1S/C21H27ClN4O2S/c1-14-8-9-15(12-17(14)22)23-19(27)13-29-20-16-6-4-5-7-18(16)26(21(28)24-20)11-10-25(2)3/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,23,27)
InChIKeyVBDNKNCFPMHEEX-UHFFFAOYSA-N
MW434.99 g/mol
LogP3.38
Rot. Bonds7

About N-(3-chloro-4-methylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

N-(3-chloro-4-methylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (PubChem CID 18578755) has the molecular formula C21H27ClN4O2S and a molecular weight of 434.99 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
PubChem CID18578755
Molecular FormulaC21H27ClN4O2S
Molecular Weight434.99 g/mol
Exact Mass434.15
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)cc1Cl
InChIInChI=1S/C21H27ClN4O2S/c1-14-8-9-15(12-17(14)22)23-19(27)13-29-20-16-6-4-5-7-18(16)26(21(28)24-20)11-10-25(2)3/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,23,27)
InChIKeyVBDNKNCFPMHEEX-UHFFFAOYSA-N
XLogP3.38
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (CID 18578755) is N-(3-chloro-4-methylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The InChIKey is VBDNKNCFPMHEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2S/c1-14-8-9-15(12-17(14)22)23-19(27)13-29-20-16-6-4-5-7-18(16)26(21(28)24-20)11-10-25(2)3/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,23,27).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide has a molecular weight of 434.99 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 18578755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).