methyl 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxylate

C22H19N3O3S2 — CID 18272288

IUPACmethyl 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxylate
SMILESCCc1nc(CSc2nc3cc(C(=O)OC)ccc3c(=O)n2-c2ccccc2)cs1
InChIInChI=1S/C22H19N3O3S2/c1-3-19-23-15(12-29-19)13-30-22-24-18-11-14(21(27)28-2)9-10-17(18)20(26)25(22)16-7-5-4-6-8-16/h4-12H,3,13H2,1-2H3
InChIKeyOURFJVNLJMFNEF-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.48
Rot. Bonds6

About methyl 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxylate

methyl 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxylate (PubChem CID 18272288) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is methyl 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxylate
PubChem CID18272288
Molecular FormulaC22H19N3O3S2
Molecular Weight437.55 g/mol
Exact Mass437.09
IUPAC Namemethyl 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxylate
SMILESCCc1nc(CSc2nc3cc(C(=O)OC)ccc3c(=O)n2-c2ccccc2)cs1
InChIInChI=1S/C22H19N3O3S2/c1-3-19-23-15(12-29-19)13-30-22-24-18-11-14(21(27)28-2)9-10-17(18)20(26)25(22)16-7-5-4-6-8-16/h4-12H,3,13H2,1-2H3
InChIKeyOURFJVNLJMFNEF-UHFFFAOYSA-N
XLogP4.48
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 30924867
methyl 2-(3-cyanopropylsulfanyl)-4-oxo-3-phenylquinazoline-7-carboxylate
CID 7953789
methyl 4-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-3-phenylquinazoline-7-carboxylate
CID 2574905
methyl 4-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carboxylate
CID 2575065
methyl 3-butyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 7737955
methyl 2-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate
CID 3493384
methyl 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate
CID 2673547
methyl 2-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate
CID 24617665
methyl 2-morpholin-4-yl-4-oxo-3-phenylquinazoline-7-carboxylate
CID 22425302
2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362072
methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate
CID 22589605
3-(4-ethoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 9360913

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxylate?
The IUPAC name of methyl 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxylate (CID 18272288) is methyl 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxylate is CCc1nc(CSc2nc3cc(C(=O)OC)ccc3c(=O)n2-c2ccccc2)cs1.
What is the InChIKey of methyl 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxylate?
The InChIKey is OURFJVNLJMFNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c1-3-19-23-15(12-29-19)13-30-22-24-18-11-14(21(27)28-2)9-10-17(18)20(26)25(22)16-7-5-4-6-8-16/h4-12H,3,13H2,1-2H3.
What are the key properties of methyl 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxylate?
methyl 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxylate has a molecular weight of 437.55 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxylate is sourced from PubChem (CID 18272288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).