(4S)-3-methyl-4-(1-methylpyrazol-4-yl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C15H15N7OS — CID 136669554

IUPAC(4S)-3-methyl-4-(1-methylpyrazol-4-yl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ncccn2)c2c1[C@H](c1cnn(C)c1)SCC(=O)N2
InChIInChI=1S/C15H15N7OS/c1-9-12-13(10-6-18-21(2)7-10)24-8-11(23)19-14(12)22(20-9)15-16-4-3-5-17-15/h3-7,13H,8H2,1-2H3,(H,19,23)/t13-/m0/s1
InChIKeyQKUANSCQSJOBDU-ZDUSSCGKSA-N
MW341.40 g/mol
LogP1.48
Rot. Bonds2

About (4S)-3-methyl-4-(1-methylpyrazol-4-yl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4S)-3-methyl-4-(1-methylpyrazol-4-yl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136669554) has the molecular formula C15H15N7OS and a molecular weight of 341.40 g/mol. Its IUPAC name is (4S)-3-methyl-4-(1-methylpyrazol-4-yl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-3-methyl-4-(1-methylpyrazol-4-yl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136669554
Molecular FormulaC15H15N7OS
Molecular Weight341.40 g/mol
Exact Mass341.11
IUPAC Name(4S)-3-methyl-4-(1-methylpyrazol-4-yl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ncccn2)c2c1[C@H](c1cnn(C)c1)SCC(=O)N2
InChIInChI=1S/C15H15N7OS/c1-9-12-13(10-6-18-21(2)7-10)24-8-11(23)19-14(12)22(20-9)15-16-4-3-5-17-15/h3-7,13H,8H2,1-2H3,(H,19,23)/t13-/m0/s1
InChIKeyQKUANSCQSJOBDU-ZDUSSCGKSA-N
XLogP1.48
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4R)-4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950550
4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654918
(4S)-4-(3-methoxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950507
4-(3-hydroxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135655401
(4S)-3-methyl-1-pyrimidin-2-yl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135882714
3-methyl-1-pyrimidin-2-yl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135655835
3-methyl-4-(3-phenoxyphenyl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654978
3-methyl-1-pyrimidin-2-yl-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135655711
(4S)-4-(2-chloro-6-fluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135902329
(4R)-3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950761
(4S)-3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950760
(4S)-4-(2,5-dimethoxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135901971

Frequently Asked Questions

What is the IUPAC name of (4S)-3-methyl-4-(1-methylpyrazol-4-yl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-3-methyl-4-(1-methylpyrazol-4-yl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136669554) is (4S)-3-methyl-4-(1-methylpyrazol-4-yl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-3-methyl-4-(1-methylpyrazol-4-yl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-3-methyl-4-(1-methylpyrazol-4-yl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ncccn2)c2c1[C@H](c1cnn(C)c1)SCC(=O)N2.
What is the InChIKey of (4S)-3-methyl-4-(1-methylpyrazol-4-yl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is QKUANSCQSJOBDU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H15N7OS/c1-9-12-13(10-6-18-21(2)7-10)24-8-11(23)19-14(12)22(20-9)15-16-4-3-5-17-15/h3-7,13H,8H2,1-2H3,(H,19,23)/t13-/m0/s1.
What are the key properties of (4S)-3-methyl-4-(1-methylpyrazol-4-yl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-3-methyl-4-(1-methylpyrazol-4-yl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 341.40 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-methyl-4-(1-methylpyrazol-4-yl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136669554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).