1-(1-benzothiophen-2-ylsulfonyl)-3-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea

C25H22Cl2N4O3S2 — CID 146293699

IUPAC1-(1-benzothiophen-2-ylsulfonyl)-3-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea
SMILESO=C(NC/C=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cc2ccccc2s1
InChIInChI=1S/C25H22Cl2N4O3S2/c26-20-9-8-19(21(27)13-20)15-31-24-16(5-3-6-18(24)14-29-31)10-11-28-25(32)30-36(33,34)23-12-17-4-1-2-7-22(17)35-23/h1-2,4,7-10,12-14H,3,5-6,11,15H2,(H2,28,30,32)/b16-10+
InChIKeyKNIDTDNXYIDWRH-MHWRWJLKSA-N
MW561.52 g/mol
LogP5.86
Rot. Bonds6

About 1-(1-benzothiophen-2-ylsulfonyl)-3-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea

1-(1-benzothiophen-2-ylsulfonyl)-3-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea (PubChem CID 146293699) has the molecular formula C25H22Cl2N4O3S2 and a molecular weight of 561.52 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-ylsulfonyl)-3-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea.

Molecular Properties

Compound Name1-(1-benzothiophen-2-ylsulfonyl)-3-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea
PubChem CID146293699
Molecular FormulaC25H22Cl2N4O3S2
Molecular Weight561.52 g/mol
Exact Mass560.05
IUPAC Name1-(1-benzothiophen-2-ylsulfonyl)-3-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea
SMILESO=C(NC/C=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cc2ccccc2s1
InChIInChI=1S/C25H22Cl2N4O3S2/c26-20-9-8-19(21(27)13-20)15-31-24-16(5-3-6-18(24)14-29-31)10-11-28-25(32)30-36(33,34)23-12-17-4-1-2-7-22(17)35-23/h1-2,4,7-10,12-14H,3,5-6,11,15H2,(H2,28,30,32)/b16-10+
InChIKeyKNIDTDNXYIDWRH-MHWRWJLKSA-N
XLogP5.86
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.52
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-ylsulfonyl)-3-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?
The IUPAC name of 1-(1-benzothiophen-2-ylsulfonyl)-3-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea (CID 146293699) is 1-(1-benzothiophen-2-ylsulfonyl)-3-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea.
What is the SMILES notation for 1-(1-benzothiophen-2-ylsulfonyl)-3-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?
The canonical SMILES for 1-(1-benzothiophen-2-ylsulfonyl)-3-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea is O=C(NC/C=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cc2ccccc2s1.
What is the InChIKey of 1-(1-benzothiophen-2-ylsulfonyl)-3-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?
The InChIKey is KNIDTDNXYIDWRH-MHWRWJLKSA-N. The full InChI is InChI=1S/C25H22Cl2N4O3S2/c26-20-9-8-19(21(27)13-20)15-31-24-16(5-3-6-18(24)14-29-31)10-11-28-25(32)30-36(33,34)23-12-17-4-1-2-7-22(17)35-23/h1-2,4,7-10,12-14H,3,5-6,11,15H2,(H2,28,30,32)/b16-10+.
What are the key properties of 1-(1-benzothiophen-2-ylsulfonyl)-3-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?
1-(1-benzothiophen-2-ylsulfonyl)-3-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea has a molecular weight of 561.52 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-ylsulfonyl)-3-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea is sourced from PubChem (CID 146293699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).