methyl 3-butyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate

C19H21N3O3S2 — CID 7737955

IUPACmethyl 3-butyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
SMILESCCCCn1c(SCc2csc(C)n2)nc2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C19H21N3O3S2/c1-4-5-8-22-17(23)15-7-6-13(18(24)25-3)9-16(15)21-19(22)27-11-14-10-26-12(2)20-14/h6-7,9-10H,4-5,8,11H2,1-3H3
InChIKeyVOFZPZUKJVHTTF-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.04
Rot. Bonds7

About methyl 3-butyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate

methyl 3-butyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate (PubChem CID 7737955) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is methyl 3-butyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
PubChem CID7737955
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Namemethyl 3-butyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
SMILESCCCCn1c(SCc2csc(C)n2)nc2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C19H21N3O3S2/c1-4-5-8-22-17(23)15-7-6-13(18(24)25-3)9-16(15)21-19(22)27-11-14-10-26-12(2)20-14/h6-7,9-10H,4-5,8,11H2,1-3H3
InChIKeyVOFZPZUKJVHTTF-UHFFFAOYSA-N
XLogP4.04
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-butyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate
CID 22589605
methyl 3-butyl-4-oxo-2-(2-oxo-2-propan-2-yloxyethyl)sulfanylquinazoline-7-carboxylate
CID 7737932
methyl 3-butyl-2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 2488219
methyl 2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-3-butyl-4-oxoquinazoline-7-carboxylate
CID 7737925
methyl 3-butyl-4-oxo-2-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylquinazoline-7-carboxylate
CID 2488188
methyl 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxylate
CID 18272288
methyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate
CID 7737949
methyl 3-(3-methoxypropyl)-2-[2-(3-methylbutoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 55883318
2-[4-[(3-butyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 16535530
6-bromo-3-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 30425579
methyl 3-[(2R)-2-hydroxypropyl]-2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 25484272
methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 7469138

Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 3-butyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate (CID 7737955) is methyl 3-butyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-butyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 3-butyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate is CCCCn1c(SCc2csc(C)n2)nc2cc(C(=O)OC)ccc2c1=O.
What is the InChIKey of methyl 3-butyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate?
The InChIKey is VOFZPZUKJVHTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-4-5-8-22-17(23)15-7-6-13(18(24)25-3)9-16(15)21-19(22)27-11-14-10-26-12(2)20-14/h6-7,9-10H,4-5,8,11H2,1-3H3.
What are the key properties of methyl 3-butyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate?
methyl 3-butyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate has a molecular weight of 403.53 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 7737955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).