(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

[4-(trifluoromethoxy)phenyl]methyl 4-(4-oxoquinazolin-3-yl)benzoate
CID 47021865
(5-chlorothiophen-2-yl)methyl 4-formylbenzoate
CID 55313426
N'-[4-(diethylamino)benzoyl]-4-(4-oxoquinazolin-3-yl)benzohydrazide
CID 24513988
3-(4-oxoquinazolin-3-yl)propyl 4-chlorobenzoate
CID 30338391
methyl 3-methyl-2-[[4-(4-oxoquinazolin-3-yl)benzoyl]amino]butanoate
CID 17464811
4-(4-oxoquinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29369967
(5-chlorothiophen-2-yl)methyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 71900069
N-[2-(diethylamino)ethyl]-4-(4-oxoquinazolin-3-yl)benzamide
CID 29368993
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-(4-oxoquinazolin-3-yl)benzamide
CID 24553245
N-[(3-methylthiophen-2-yl)methyl]-4-(4-oxoquinazolin-3-yl)benzamide
CID 32987474
N-benzyl-4-(4-oxoquinazolin-3-yl)-N-propylbenzamide
CID 43020410
N-(6-methylheptan-2-yl)-4-(4-oxoquinazolin-3-yl)benzamide
CID 43019404

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).