(5-chlorothiophen-2-yl)methyl 4-(4-oxoquinazolin-3-yl)benzoate

C20H13ClN2O3S — CID 75401863

IUPAC(5-chlorothiophen-2-yl)methyl 4-(4-oxoquinazolin-3-yl)benzoate
SMILESO=C(OCc1ccc(Cl)s1)c1ccc(-n2cnc3ccccc3c2=O)cc1
InChIInChI=1S/C20H13ClN2O3S/c21-18-10-9-15(27-18)11-26-20(25)13-5-7-14(8-6-13)23-12-22-17-4-2-1-3-16(17)19(23)24/h1-10,12H,11H2
InChIKeyIZHPWNHITOLWPZ-UHFFFAOYSA-N
MW396.86 g/mol
LogP4.46
Rot. Bonds4

About (5-chlorothiophen-2-yl)methyl 4-(4-oxoquinazolin-3-yl)benzoate

(5-chlorothiophen-2-yl)methyl 4-(4-oxoquinazolin-3-yl)benzoate (PubChem CID 75401863) has the molecular formula C20H13ClN2O3S and a molecular weight of 396.86 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl 4-(4-oxoquinazolin-3-yl)benzoate.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl 4-(4-oxoquinazolin-3-yl)benzoate
PubChem CID75401863
Molecular FormulaC20H13ClN2O3S
Molecular Weight396.86 g/mol
Exact Mass396.03
IUPAC Name(5-chlorothiophen-2-yl)methyl 4-(4-oxoquinazolin-3-yl)benzoate
SMILESO=C(OCc1ccc(Cl)s1)c1ccc(-n2cnc3ccccc3c2=O)cc1
InChIInChI=1S/C20H13ClN2O3S/c21-18-10-9-15(27-18)11-26-20(25)13-5-7-14(8-6-13)23-12-22-17-4-2-1-3-16(17)19(23)24/h1-10,12H,11H2
InChIKeyIZHPWNHITOLWPZ-UHFFFAOYSA-N
XLogP4.46
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-({[7-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]acetyl}amino)benzoate
CID 30850090
Ethyl 4-[[2-[3-(3-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 1735682
ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)benzoate
CID 2196028
Ethyl 4-[2-({3-[(2-chlorophenyl)methyl]-4-oxo-3H,4H-thieno[3,2-D]pyrimidin-2-YL}sulfanyl)acetamido]benzoate
CID 3257873
Ethyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
CID 3620519
ethyl 4-[2-({3-benzyl-4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetamido]benzoate
CID 4124123
Ethyl 4-[2-({4-oxo-3-[(thiophen-2-YL)methyl]-3,4-dihydroquinazolin-2-YL}sulfanyl)acetamido]benzoate
CID 4581372
Methyl 2-{3-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-amido}benzoate
CID 4592535
Ethyl 2-(3-{[(3-chloro-4-methylphenyl)carbamoyl]methyl}-5-methyl-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-amido)benzoate
CID 5130278
Ethyl 4-[({[3-(4-chlorophenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl}acetyl)amino]benzoate
CID 49809990
6-(4-Chlorophenyl)-3-[4-(hydroxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 68397603
Tert-butyl 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzoate
CID 140162101

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl 4-(4-oxoquinazolin-3-yl)benzoate?
The IUPAC name of (5-chlorothiophen-2-yl)methyl 4-(4-oxoquinazolin-3-yl)benzoate (CID 75401863) is (5-chlorothiophen-2-yl)methyl 4-(4-oxoquinazolin-3-yl)benzoate.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl 4-(4-oxoquinazolin-3-yl)benzoate?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl 4-(4-oxoquinazolin-3-yl)benzoate is O=C(OCc1ccc(Cl)s1)c1ccc(-n2cnc3ccccc3c2=O)cc1.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl 4-(4-oxoquinazolin-3-yl)benzoate?
The InChIKey is IZHPWNHITOLWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O3S/c21-18-10-9-15(27-18)11-26-20(25)13-5-7-14(8-6-13)23-12-22-17-4-2-1-3-16(17)19(23)24/h1-10,12H,11H2.
What are the key properties of (5-chlorothiophen-2-yl)methyl 4-(4-oxoquinazolin-3-yl)benzoate?
(5-chlorothiophen-2-yl)methyl 4-(4-oxoquinazolin-3-yl)benzoate has a molecular weight of 396.86 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl 4-(4-oxoquinazolin-3-yl)benzoate is sourced from PubChem (CID 75401863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).