2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]-N-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]acetamide

C28H30N4O2S2 — CID 11432356

IUPAC2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]-N-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]acetamide
SMILESCc1ccc(SCC(=O)c2ccc(CC(=O)Nc3ccc4cnn(CCN5CCCC5)c4c3)s2)cc1
InChIInChI=1S/C28H30N4O2S2/c1-20-4-8-23(9-5-20)35-19-26(33)27-11-10-24(36-27)17-28(34)30-22-7-6-21-18-29-32(25(21)16-22)15-14-31-12-2-3-13-31/h4-11,16,18H,2-3,12-15,17,19H2,1H3,(H,30,34)
InChIKeyUKGOGDCTKAHCSX-UHFFFAOYSA-N
MW518.71 g/mol
LogP5.66
Rot. Bonds10

About 2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]-N-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]acetamide

2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]-N-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]acetamide (PubChem CID 11432356) has the molecular formula C28H30N4O2S2 and a molecular weight of 518.71 g/mol. Its IUPAC name is 2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]-N-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]acetamide.

Molecular Properties

Compound Name2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]-N-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]acetamide
PubChem CID11432356
Molecular FormulaC28H30N4O2S2
Molecular Weight518.71 g/mol
Exact Mass518.18
IUPAC Name2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]-N-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]acetamide
SMILESCc1ccc(SCC(=O)c2ccc(CC(=O)Nc3ccc4cnn(CCN5CCCC5)c4c3)s2)cc1
InChIInChI=1S/C28H30N4O2S2/c1-20-4-8-23(9-5-20)35-19-26(33)27-11-10-24(36-27)17-28(34)30-22-7-6-21-18-29-32(25(21)16-22)15-14-31-12-2-3-13-31/h4-11,16,18H,2-3,12-15,17,19H2,1H3,(H,30,34)
InChIKeyUKGOGDCTKAHCSX-UHFFFAOYSA-N
XLogP5.66
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.71
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-hydroxy-5-(1-(2-((1-methyl-1H-indol-2-yl)methylamino)ethyl)-1H-pyrazol-3-yl)thiophene-2-carboxamide
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CID 164614300
5-(1,5-dimethylindazol-6-yl)-N-(2-fluorophenyl)thiophene-2-carboxamide
CID 56848040
5-(2,5-dimethylindazol-6-yl)-N-(2-fluorophenyl)thiophene-2-carboxamide
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US11787780, Example 329
CID 166916228
3-methyl-N-[2-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyridin-7-yl]phenyl]butanamide
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N-(1H-indazol-6-yl)-4-methylthiophene-2-carboxamide
CID 49670698
5-methyl-1-phenyl-N-(1-(thiophene-2-carbonyl)indolin-6-yl)-1H-pyrazole-4-carboxamide
CID 49751199
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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]-N-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]acetamide?
The IUPAC name of 2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]-N-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]acetamide (CID 11432356) is 2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]-N-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]acetamide.
What is the SMILES notation for 2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]-N-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]acetamide?
The canonical SMILES for 2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]-N-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]acetamide is Cc1ccc(SCC(=O)c2ccc(CC(=O)Nc3ccc4cnn(CCN5CCCC5)c4c3)s2)cc1.
What is the InChIKey of 2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]-N-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]acetamide?
The InChIKey is UKGOGDCTKAHCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S2/c1-20-4-8-23(9-5-20)35-19-26(33)27-11-10-24(36-27)17-28(34)30-22-7-6-21-18-29-32(25(21)16-22)15-14-31-12-2-3-13-31/h4-11,16,18H,2-3,12-15,17,19H2,1H3,(H,30,34).
What are the key properties of 2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]-N-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]acetamide?
2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]-N-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]acetamide has a molecular weight of 518.71 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]-N-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]acetamide is sourced from PubChem (CID 11432356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).