ethyl 2-[[2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate

C26H30N4O5S — CID 3334096

IUPACethyl 2-[[2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1
InChIInChI=1S/C26H30N4O5S/c1-2-35-25(33)20-9-4-6-11-22(20)27-23(31)18-36-26-28-21-10-5-3-8-19(21)24(32)30(26)13-7-12-29-14-16-34-17-15-29/h3-6,8-11H,2,7,12-18H2,1H3,(H,27,31)
InChIKeyYUGCDMRZPGHPOW-UHFFFAOYSA-N
MW510.62 g/mol
LogP3.03
Rot. Bonds10

About ethyl 2-[[2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate

ethyl 2-[[2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 3334096) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID3334096
Molecular FormulaC26H30N4O5S
Molecular Weight510.62 g/mol
Exact Mass510.19
IUPAC Nameethyl 2-[[2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1
InChIInChI=1S/C26H30N4O5S/c1-2-35-25(33)20-9-4-6-11-22(20)27-23(31)18-36-26-28-21-10-5-3-8-19(21)24(32)30(26)13-7-12-29-14-16-34-17-15-29/h3-6,8-11H,2,7,12-18H2,1H3,(H,27,31)
InChIKeyYUGCDMRZPGHPOW-UHFFFAOYSA-N
XLogP3.03
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

Azd-6482
CID 44137675
N-[2-(difluoromethoxy)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3957854
(Rac)-AZD 6482
CID 10364098
AZD6482 (S-isomer)
CID 57789333
Methyl 3-({[(6-amino-4-oxo-1-phenyl-1,4-dihydro-2-pyrimidinyl)thio]acetyl}amino)benzoate
CID 1304866
Methyl 2-({[(4-hydroxy-6-oxo-5-phenyl-1,6-dihydro-2-pyrimidinyl)thio]acetyl}amino)benzoate
CID 2193084
2-{[3-(3-ethoxypropyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 2617282
ethyl 4-[2-({2-[(2-methoxyphenyl)amino]-2-oxoethyl}thio)-4-oxo-3(4H)-quinazolinyl]-1-piperidinecarboxylate
CID 2937784
Methyl 2-[[2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]oxyacetyl]amino]benzoate
CID 2997530
N-(4-Acetylamino-phenyl)-2-[3-(2-methoxy-ethyl)-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl]-acetamide
CID 3147386
2-[(3-butyl-6-morpholin-4-yl-4-oxo-3,4-dihydroquinazolin-2-yl)thio]-N-(4-methoxyphenyl)acetamide
CID 3236248
N-(4-methoxyphenyl)-2-{[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-3,4-dihydroquinazolin-2-yl]thio}acetamide
CID 3239130

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate (CID 3334096) is ethyl 2-[[2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1.
What is the InChIKey of ethyl 2-[[2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is YUGCDMRZPGHPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-2-35-25(33)20-9-4-6-11-22(20)27-23(31)18-36-26-28-21-10-5-3-8-19(21)24(32)30(26)13-7-12-29-14-16-34-17-15-29/h3-6,8-11H,2,7,12-18H2,1H3,(H,27,31).
What are the key properties of ethyl 2-[[2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate?
ethyl 2-[[2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 510.62 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 3334096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).