methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate

C18H19N3O4S — CID 135530957

IUPACmethyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)CCCC2
InChIInChI=1S/C18H19N3O4S/c1-25-17(24)12-7-3-5-9-14(12)19-15(22)10-26-18-20-13-8-4-2-6-11(13)16(23)21-18/h3,5,7,9H,2,4,6,8,10H2,1H3,(H,19,22)(H,20,21,23)
InChIKeyKXRJBAHDMACRHM-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.17
Rot. Bonds5

About methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 135530957) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID135530957
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Namemethyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)CCCC2
InChIInChI=1S/C18H19N3O4S/c1-25-17(24)12-7-3-5-9-14(12)19-15(22)10-26-18-20-13-8-4-2-6-11(13)16(23)21-18/h3,5,7,9H,2,4,6,8,10H2,1H3,(H,19,22)(H,20,21,23)
InChIKeyKXRJBAHDMACRHM-UHFFFAOYSA-N
XLogP2.17
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135693598
2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 135594975
N-(2-ethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135522125
N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135747742
N-(2-chlorophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135693229
methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135438244
N-(2,4-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135680917
N-(3-chloro-2-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135428339
methyl 2-[[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 2964579
methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136685398
N-(4-ethoxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135546859
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135546879

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 135530957) is methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)CCCC2.
What is the InChIKey of methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is KXRJBAHDMACRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-25-17(24)12-7-3-5-9-14(12)19-15(22)10-26-18-20-13-8-4-2-6-11(13)16(23)21-18/h3,5,7,9H,2,4,6,8,10H2,1H3,(H,19,22)(H,20,21,23).
What are the key properties of methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 373.43 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 135530957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).