3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-3-carbonyl)pyrazol-3-yl]-4-methyl-1-pyrrolidin-1-ylsulfonylazetidin-2-one

C22H24ClN5O4S3 — CID 122508988

IUPAC3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-3-carbonyl)pyrazol-3-yl]-4-methyl-1-pyrrolidin-1-ylsulfonylazetidin-2-one
SMILESCC1C(c2cc(N(C)Cc3ccc(Cl)s3)n(C(=O)c3ccsc3)n2)C(=O)N1S(=O)(=O)N1CCCC1
InChIInChI=1S/C22H24ClN5O4S3/c1-14-20(22(30)28(14)35(31,32)26-8-3-4-9-26)17-11-19(25(2)12-16-5-6-18(23)34-16)27(24-17)21(29)15-7-10-33-13-15/h5-7,10-11,13-14,20H,3-4,8-9,12H2,1-2H3
InChIKeyMZOMIVYEEHCIGD-UHFFFAOYSA-N
MW554.12 g/mol
LogP3.64
Rot. Bonds7

About 3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-3-carbonyl)pyrazol-3-yl]-4-methyl-1-pyrrolidin-1-ylsulfonylazetidin-2-one

3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-3-carbonyl)pyrazol-3-yl]-4-methyl-1-pyrrolidin-1-ylsulfonylazetidin-2-one (PubChem CID 122508988) has the molecular formula C22H24ClN5O4S3 and a molecular weight of 554.12 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-3-carbonyl)pyrazol-3-yl]-4-methyl-1-pyrrolidin-1-ylsulfonylazetidin-2-one.

Molecular Properties

Compound Name3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-3-carbonyl)pyrazol-3-yl]-4-methyl-1-pyrrolidin-1-ylsulfonylazetidin-2-one
PubChem CID122508988
Molecular FormulaC22H24ClN5O4S3
Molecular Weight554.12 g/mol
Exact Mass553.07
IUPAC Name3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-3-carbonyl)pyrazol-3-yl]-4-methyl-1-pyrrolidin-1-ylsulfonylazetidin-2-one
SMILESCC1C(c2cc(N(C)Cc3ccc(Cl)s3)n(C(=O)c3ccsc3)n2)C(=O)N1S(=O)(=O)N1CCCC1
InChIInChI=1S/C22H24ClN5O4S3/c1-14-20(22(30)28(14)35(31,32)26-8-3-4-9-26)17-11-19(25(2)12-16-5-6-18(23)34-16)27(24-17)21(29)15-7-10-33-13-15/h5-7,10-11,13-14,20H,3-4,8-9,12H2,1-2H3
InChIKeyMZOMIVYEEHCIGD-UHFFFAOYSA-N
XLogP3.64
TPSA95.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.12
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone
CID 157050478
[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 164945153
[5-[(5-chlorothiophen-2-yl)-methylamino]-3-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
CID 122508924
3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-2-carbonyl)-1,2,4-triazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonylpiperidine-2-carboxylic acid
CID 122506838
[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-methylpiperidin-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone
CID 154029307
3-[4-amino-5-[(5-chlorothiophen-2-yl)methyl]-1-(thiophene-3-carbonyl)pyrazol-3-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one
CID 137369612
(4-piperidin-1-ylsulfonylpiperidin-1-yl)-thiophen-3-ylmethanone
CID 138024622
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 30927505
N,N-dimethyl-4-(thiophene-3-carbonyl)piperazine-1-sulfonamide
CID 32503634
N-[(5-chlorothiophen-2-yl)methyl]-N-methylazepane-1-carboxamide
CID 116654598
3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(thiophene-3-carbonyl)pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one
CID 133081284
[5-[(5-chlorothiophen-2-yl)-methylamino]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
CID 122509091

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-3-carbonyl)pyrazol-3-yl]-4-methyl-1-pyrrolidin-1-ylsulfonylazetidin-2-one?
The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-3-carbonyl)pyrazol-3-yl]-4-methyl-1-pyrrolidin-1-ylsulfonylazetidin-2-one (CID 122508988) is 3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-3-carbonyl)pyrazol-3-yl]-4-methyl-1-pyrrolidin-1-ylsulfonylazetidin-2-one.
What is the SMILES notation for 3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-3-carbonyl)pyrazol-3-yl]-4-methyl-1-pyrrolidin-1-ylsulfonylazetidin-2-one?
The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-3-carbonyl)pyrazol-3-yl]-4-methyl-1-pyrrolidin-1-ylsulfonylazetidin-2-one is CC1C(c2cc(N(C)Cc3ccc(Cl)s3)n(C(=O)c3ccsc3)n2)C(=O)N1S(=O)(=O)N1CCCC1.
What is the InChIKey of 3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-3-carbonyl)pyrazol-3-yl]-4-methyl-1-pyrrolidin-1-ylsulfonylazetidin-2-one?
The InChIKey is MZOMIVYEEHCIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O4S3/c1-14-20(22(30)28(14)35(31,32)26-8-3-4-9-26)17-11-19(25(2)12-16-5-6-18(23)34-16)27(24-17)21(29)15-7-10-33-13-15/h5-7,10-11,13-14,20H,3-4,8-9,12H2,1-2H3.
What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-3-carbonyl)pyrazol-3-yl]-4-methyl-1-pyrrolidin-1-ylsulfonylazetidin-2-one?
3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-3-carbonyl)pyrazol-3-yl]-4-methyl-1-pyrrolidin-1-ylsulfonylazetidin-2-one has a molecular weight of 554.12 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-3-carbonyl)pyrazol-3-yl]-4-methyl-1-pyrrolidin-1-ylsulfonylazetidin-2-one is sourced from PubChem (CID 122508988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).