6,7-dimethoxy-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one

C20H19N5O4S2 — CID 135530355

IUPAC6,7-dimethoxy-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCOc1cccc(Nc2nnc(SCc3nc4cc(OC)c(OC)cc4c(=O)[nH]3)s2)c1
InChIInChI=1S/C20H19N5O4S2/c1-27-12-6-4-5-11(7-12)21-19-24-25-20(31-19)30-10-17-22-14-9-16(29-3)15(28-2)8-13(14)18(26)23-17/h4-9H,10H2,1-3H3,(H,21,24)(H,22,23,26)
InChIKeyKDRXMPPTKTZUAH-UHFFFAOYSA-N
MW457.54 g/mol
LogP3.84
Rot. Bonds8

About 6,7-dimethoxy-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one

6,7-dimethoxy-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135530355) has the molecular formula C20H19N5O4S2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135530355
Molecular FormulaC20H19N5O4S2
Molecular Weight457.54 g/mol
Exact Mass457.09
IUPAC Name6,7-dimethoxy-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCOc1cccc(Nc2nnc(SCc3nc4cc(OC)c(OC)cc4c(=O)[nH]3)s2)c1
InChIInChI=1S/C20H19N5O4S2/c1-27-12-6-4-5-11(7-12)21-19-24-25-20(31-19)30-10-17-22-14-9-16(29-3)15(28-2)8-13(14)18(26)23-17/h4-9H,10H2,1-3H3,(H,21,24)(H,22,23,26)
InChIKeyKDRXMPPTKTZUAH-UHFFFAOYSA-N
XLogP3.84
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6,7-dimethoxy-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,7-dimethoxy-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135718128
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41433057
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-chloro-3H-quinazolin-4-one
CID 135568722
6,7-dimethoxy-2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 175331282
2-[(1R)-1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135830179
methyl 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135408010
1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one
CID 2559461
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7257922
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135432043
7-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2559222
5-[(2,5-dimethoxyphenyl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 8848932
methyl 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135780426

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 6,7-dimethoxy-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 135530355) is 6,7-dimethoxy-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6,7-dimethoxy-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 6,7-dimethoxy-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one is COc1cccc(Nc2nnc(SCc3nc4cc(OC)c(OC)cc4c(=O)[nH]3)s2)c1.
What is the InChIKey of 6,7-dimethoxy-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is KDRXMPPTKTZUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S2/c1-27-12-6-4-5-11(7-12)21-19-24-25-20(31-19)30-10-17-22-14-9-16(29-3)15(28-2)8-13(14)18(26)23-17/h4-9H,10H2,1-3H3,(H,21,24)(H,22,23,26).
What are the key properties of 6,7-dimethoxy-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
6,7-dimethoxy-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 457.54 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135530355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).