N-[3-[5-[[(1Z)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpent-2-en-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-1-benzothiophene-2-carboxamide

C33H37FN6O3S — CID 143997171

IUPACN-[3-[5-[[(1Z)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpent-2-en-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCCC(C)=C(/C=C1/CN(C)CCN1C)Nc1cc(-c2ccc(F)c(NC(=O)c3cc4ccccc4s3)c2CO)nn(C)c1=O
InChIInChI=1S/C33H37FN6O3S/c1-6-20(2)26(16-22-18-38(3)13-14-39(22)4)35-28-17-27(37-40(5)33(28)43)23-11-12-25(34)31(24(23)19-41)36-32(42)30-15-21-9-7-8-10-29(21)44-30/h7-12,15-17,35,41H,6,13-14,18-19H2,1-5H3,(H,36,42)/b22-16-,26-20?
InChIKeyWCLSVYAGJUFQFP-PCIUXKSRSA-N
MW616.76 g/mol
LogP5.40
Rot. Bonds8

About N-[3-[5-[[(1Z)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpent-2-en-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-1-benzothiophene-2-carboxamide

N-[3-[5-[[(1Z)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpent-2-en-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 143997171) has the molecular formula C33H37FN6O3S and a molecular weight of 616.76 g/mol. Its IUPAC name is N-[3-[5-[[(1Z)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpent-2-en-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[[(1Z)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpent-2-en-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID143997171
Molecular FormulaC33H37FN6O3S
Molecular Weight616.76 g/mol
Exact Mass616.26
IUPAC NameN-[3-[5-[[(1Z)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpent-2-en-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCCC(C)=C(/C=C1/CN(C)CCN1C)Nc1cc(-c2ccc(F)c(NC(=O)c3cc4ccccc4s3)c2CO)nn(C)c1=O
InChIInChI=1S/C33H37FN6O3S/c1-6-20(2)26(16-22-18-38(3)13-14-39(22)4)35-28-17-27(37-40(5)33(28)43)23-11-12-25(34)31(24(23)19-41)36-32(42)30-15-21-9-7-8-10-29(21)44-30/h7-12,15-17,35,41H,6,13-14,18-19H2,1-5H3,(H,36,42)/b22-16-,26-20?
InChIKeyWCLSVYAGJUFQFP-PCIUXKSRSA-N
XLogP5.40
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[5-[[(1Z)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpent-2-en-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[(1Z)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpent-2-en-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-[5-[[(1Z)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpent-2-en-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-1-benzothiophene-2-carboxamide (CID 143997171) is N-[3-[5-[[(1Z)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpent-2-en-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-[5-[[(1Z)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpent-2-en-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-[5-[[(1Z)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpent-2-en-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-1-benzothiophene-2-carboxamide is CCC(C)=C(/C=C1/CN(C)CCN1C)Nc1cc(-c2ccc(F)c(NC(=O)c3cc4ccccc4s3)c2CO)nn(C)c1=O.
What is the InChIKey of N-[3-[5-[[(1Z)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpent-2-en-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is WCLSVYAGJUFQFP-PCIUXKSRSA-N. The full InChI is InChI=1S/C33H37FN6O3S/c1-6-20(2)26(16-22-18-38(3)13-14-39(22)4)35-28-17-27(37-40(5)33(28)43)23-11-12-25(34)31(24(23)19-41)36-32(42)30-15-21-9-7-8-10-29(21)44-30/h7-12,15-17,35,41H,6,13-14,18-19H2,1-5H3,(H,36,42)/b22-16-,26-20?.
What are the key properties of N-[3-[5-[[(1Z)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpent-2-en-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-1-benzothiophene-2-carboxamide?
N-[3-[5-[[(1Z)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpent-2-en-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 616.76 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[(1Z)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpent-2-en-2-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143997171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).