1,2-dimethyl-5-thiophen-2-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one

C13H17N3O3S2 — CID 97392155

IUPAC1,2-dimethyl-5-thiophen-2-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one
SMILESCn1c2c(c(=O)n1C)CN(S(=O)(=O)c1cccs1)CCC2
InChIInChI=1S/C13H17N3O3S2/c1-14-11-5-3-7-16(9-10(11)13(17)15(14)2)21(18,19)12-6-4-8-20-12/h4,6,8H,3,5,7,9H2,1-2H3
InChIKeyWJRASSAVDUUZGJ-UHFFFAOYSA-N
MW327.43 g/mol
LogP0.92
Rot. Bonds2

About 1,2-dimethyl-5-thiophen-2-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one

1,2-dimethyl-5-thiophen-2-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one (PubChem CID 97392155) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1,2-dimethyl-5-thiophen-2-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one.

Molecular Properties

Compound Name1,2-dimethyl-5-thiophen-2-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one
PubChem CID97392155
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC Name1,2-dimethyl-5-thiophen-2-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one
SMILESCn1c2c(c(=O)n1C)CN(S(=O)(=O)c1cccs1)CCC2
InChIInChI=1S/C13H17N3O3S2/c1-14-11-5-3-7-16(9-10(11)13(17)15(14)2)21(18,19)12-6-4-8-20-12/h4,6,8H,3,5,7,9H2,1-2H3
InChIKeyWJRASSAVDUUZGJ-UHFFFAOYSA-N
XLogP0.92
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,2-dimethyl-5-thiophen-2-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one with MolForge

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Related Compounds

3-methyl-7-thiophen-2-ylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 128999986
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CID 765823
4-thiophen-2-ylsulfonyl-1,4-diazepan-2-one
CID 62897265
1-(2-chloroethyl)-4-thiophen-2-ylsulfonyl-1,4-diazepane
CID 63397546
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 68580086
1,2-dimethyl-5-(3-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one
CID 97471115
4-thiophen-2-ylsulfonylthiomorpholine
CID 128941068
(1-methyl-5-thiophen-2-ylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-morpholin-4-ylmethanone
CID 53066774
1-thiophen-2-ylsulfonylpiperazin-4-ium
CID 7016013
1-thiophen-2-ylsulfonylpiperazine
CID 3865892
2,6-dimethyl-4-thiophen-2-ylsulfonylmorpholine
CID 2942574
1-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97468890

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-5-thiophen-2-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one?
The IUPAC name of 1,2-dimethyl-5-thiophen-2-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one (CID 97392155) is 1,2-dimethyl-5-thiophen-2-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one.
What is the SMILES notation for 1,2-dimethyl-5-thiophen-2-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one?
The canonical SMILES for 1,2-dimethyl-5-thiophen-2-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one is Cn1c2c(c(=O)n1C)CN(S(=O)(=O)c1cccs1)CCC2.
What is the InChIKey of 1,2-dimethyl-5-thiophen-2-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one?
The InChIKey is WJRASSAVDUUZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c1-14-11-5-3-7-16(9-10(11)13(17)15(14)2)21(18,19)12-6-4-8-20-12/h4,6,8H,3,5,7,9H2,1-2H3.
What are the key properties of 1,2-dimethyl-5-thiophen-2-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one?
1,2-dimethyl-5-thiophen-2-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one has a molecular weight of 327.43 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-5-thiophen-2-ylsulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one is sourced from PubChem (CID 97392155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).