1-(3-chloro-4-methylphenyl)-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C20H18ClN3O2S — CID 135546832

IUPAC1-(3-chloro-4-methylphenyl)-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1ccc(-n2nc(C)c3c2NC(=O)CSC3c2ccc(O)cc2)cc1Cl
InChIInChI=1S/C20H18ClN3O2S/c1-11-3-6-14(9-16(11)21)24-20-18(12(2)23-24)19(27-10-17(26)22-20)13-4-7-15(25)8-5-13/h3-9,19,25H,10H2,1-2H3,(H,22,26)
InChIKeyPSVBRYMCIDICCG-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.62
Rot. Bonds2

About 1-(3-chloro-4-methylphenyl)-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

1-(3-chloro-4-methylphenyl)-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135546832) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135546832
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name1-(3-chloro-4-methylphenyl)-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1ccc(-n2nc(C)c3c2NC(=O)CSC3c2ccc(O)cc2)cc1Cl
InChIInChI=1S/C20H18ClN3O2S/c1-11-3-6-14(9-16(11)21)24-20-18(12(2)23-24)19(27-10-17(26)22-20)13-4-7-15(25)8-5-13/h3-9,19,25H,10H2,1-2H3,(H,22,26)
InChIKeyPSVBRYMCIDICCG-UHFFFAOYSA-N
XLogP4.62
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135546832) is 1-(3-chloro-4-methylphenyl)-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1ccc(-n2nc(C)c3c2NC(=O)CSC3c2ccc(O)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is PSVBRYMCIDICCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-11-3-6-14(9-16(11)21)24-20-18(12(2)23-24)19(27-10-17(26)22-20)13-4-7-15(25)8-5-13/h3-9,19,25H,10H2,1-2H3,(H,22,26).
What are the key properties of 1-(3-chloro-4-methylphenyl)-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1-(3-chloro-4-methylphenyl)-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 399.90 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135546832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).