1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-(4-methylsulfonylphenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea

C21H20Cl2N4O5S3 — CID 146291746

IUPAC1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-(4-methylsulfonylphenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea
SMILESCS(=O)(=O)c1ccc(-n2ncc3c2/C(=C/CNC(=O)NS(=O)(=O)c2cc(Cl)c(Cl)s2)CCC3)cc1
InChIInChI=1S/C21H20Cl2N4O5S3/c1-34(29,30)16-7-5-15(6-8-16)27-19-13(3-2-4-14(19)12-25-27)9-10-24-21(28)26-35(31,32)18-11-17(22)20(23)33-18/h5-9,11-12H,2-4,10H2,1H3,(H2,24,26,28)/b13-9+
InChIKeyVTPAQTPYSJWCDM-UKTHLTGXSA-N
MW575.52 g/mol
LogP4.05
Rot. Bonds6

About 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-(4-methylsulfonylphenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea

1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-(4-methylsulfonylphenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea (PubChem CID 146291746) has the molecular formula C21H20Cl2N4O5S3 and a molecular weight of 575.52 g/mol. Its IUPAC name is 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-(4-methylsulfonylphenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea.

Molecular Properties

Compound Name1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-(4-methylsulfonylphenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea
PubChem CID146291746
Molecular FormulaC21H20Cl2N4O5S3
Molecular Weight575.52 g/mol
Exact Mass574.00
IUPAC Name1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-(4-methylsulfonylphenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea
SMILESCS(=O)(=O)c1ccc(-n2ncc3c2/C(=C/CNC(=O)NS(=O)(=O)c2cc(Cl)c(Cl)s2)CCC3)cc1
InChIInChI=1S/C21H20Cl2N4O5S3/c1-34(29,30)16-7-5-15(6-8-16)27-19-13(3-2-4-14(19)12-25-27)9-10-24-21(28)26-35(31,32)18-11-17(22)20(23)33-18/h5-9,11-12H,2-4,10H2,1H3,(H2,24,26,28)/b13-9+
InChIKeyVTPAQTPYSJWCDM-UKTHLTGXSA-N
XLogP4.05
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.52
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-(4-methylsulfonylphenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?
The IUPAC name of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-(4-methylsulfonylphenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea (CID 146291746) is 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-(4-methylsulfonylphenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea.
What is the SMILES notation for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-(4-methylsulfonylphenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?
The canonical SMILES for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-(4-methylsulfonylphenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea is CS(=O)(=O)c1ccc(-n2ncc3c2/C(=C/CNC(=O)NS(=O)(=O)c2cc(Cl)c(Cl)s2)CCC3)cc1.
What is the InChIKey of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-(4-methylsulfonylphenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?
The InChIKey is VTPAQTPYSJWCDM-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H20Cl2N4O5S3/c1-34(29,30)16-7-5-15(6-8-16)27-19-13(3-2-4-14(19)12-25-27)9-10-24-21(28)26-35(31,32)18-11-17(22)20(23)33-18/h5-9,11-12H,2-4,10H2,1H3,(H2,24,26,28)/b13-9+.
What are the key properties of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-(4-methylsulfonylphenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?
1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-(4-methylsulfonylphenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea has a molecular weight of 575.52 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-(4-methylsulfonylphenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea is sourced from PubChem (CID 146291746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).