4-acetyl-3,5-dimethyl-N-(3-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide

C16H18N2O2S — CID 2082448

IUPAC4-acetyl-3,5-dimethyl-N-(3-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide
SMILESCSc1cccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIInChI=1S/C16H18N2O2S/c1-9-14(11(3)19)10(2)17-15(9)16(20)18-12-6-5-7-13(8-12)21-4/h5-8,17H,1-4H3,(H,18,20)
InChIKeyXCOKPZJYMJQIBY-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.81
Rot. Bonds4

About 4-acetyl-3,5-dimethyl-N-(3-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide

4-acetyl-3,5-dimethyl-N-(3-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide (PubChem CID 2082448) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-acetyl-3,5-dimethyl-N-(3-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-3,5-dimethyl-N-(3-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide
PubChem CID2082448
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name4-acetyl-3,5-dimethyl-N-(3-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide
SMILESCSc1cccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIInChI=1S/C16H18N2O2S/c1-9-14(11(3)19)10(2)17-15(9)16(20)18-12-6-5-7-13(8-12)21-4/h5-8,17H,1-4H3,(H,18,20)
InChIKeyXCOKPZJYMJQIBY-UHFFFAOYSA-N
XLogP3.81
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3,5-dimethyl-N-(3-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-3,5-dimethyl-N-(3-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide (CID 2082448) is 4-acetyl-3,5-dimethyl-N-(3-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-3,5-dimethyl-N-(3-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-3,5-dimethyl-N-(3-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide is CSc1cccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1.
What is the InChIKey of 4-acetyl-3,5-dimethyl-N-(3-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide?
The InChIKey is XCOKPZJYMJQIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-9-14(11(3)19)10(2)17-15(9)16(20)18-12-6-5-7-13(8-12)21-4/h5-8,17H,1-4H3,(H,18,20).
What are the key properties of 4-acetyl-3,5-dimethyl-N-(3-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide?
4-acetyl-3,5-dimethyl-N-(3-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide has a molecular weight of 302.40 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,5-dimethyl-N-(3-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 2082448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).