1-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)pyrazolidin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one

C20H21ClN2O6S2 — CID 3816010

IUPAC1-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)pyrazolidin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C=CC(=O)N2CCCN2C(=O)c2scc(S(C)(=O)=O)c2Cl)c1
InChIInChI=1S/C20H21ClN2O6S2/c1-28-14-6-7-15(29-2)13(11-14)5-8-17(24)22-9-4-10-23(22)20(25)19-18(21)16(12-30-19)31(3,26)27/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyLNEOWDYJNPCLIE-UHFFFAOYSA-N
MW484.98 g/mol
LogP3.13
Rot. Bonds6

About 1-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)pyrazolidin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one

1-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)pyrazolidin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 3816010) has the molecular formula C20H21ClN2O6S2 and a molecular weight of 484.98 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)pyrazolidin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)pyrazolidin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID3816010
Molecular FormulaC20H21ClN2O6S2
Molecular Weight484.98 g/mol
Exact Mass484.05
IUPAC Name1-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)pyrazolidin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C=CC(=O)N2CCCN2C(=O)c2scc(S(C)(=O)=O)c2Cl)c1
InChIInChI=1S/C20H21ClN2O6S2/c1-28-14-6-7-15(29-2)13(11-14)5-8-17(24)22-9-4-10-23(22)20(25)19-18(21)16(12-30-19)31(3,26)27/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyLNEOWDYJNPCLIE-UHFFFAOYSA-N
XLogP3.13
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidine-1-carboxylate
CID 3726048
2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-methylpyrazolidine-1-carbothioamide
CID 4677410
3-(2,5-dimethoxyphenyl)-1-[2-(6-methylpyridine-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 3776328
3-(2,5-dimethoxyphenyl)-1-[2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 3813705
(E)-3-(2,5-dimethoxyphenyl)-1-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 74227872
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
ethyl 4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutanoate
CID 3813620
methyl 6-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-6-oxohexanoate
CID 3671097
N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 74227437
N-[2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 3496994
(E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 2597877
2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide
CID 3752895

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)pyrazolidin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)pyrazolidin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one (CID 3816010) is 1-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)pyrazolidin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)pyrazolidin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)pyrazolidin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(OC)c(C=CC(=O)N2CCCN2C(=O)c2scc(S(C)(=O)=O)c2Cl)c1.
What is the InChIKey of 1-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)pyrazolidin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is LNEOWDYJNPCLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O6S2/c1-28-14-6-7-15(29-2)13(11-14)5-8-17(24)22-9-4-10-23(22)20(25)19-18(21)16(12-30-19)31(3,26)27/h5-8,11-12H,4,9-10H2,1-3H3.
What are the key properties of 1-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)pyrazolidin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
1-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)pyrazolidin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 484.98 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)pyrazolidin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 3816010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).