N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide

C11H16N2O3S — CID 66136808

IUPACN-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide
SMILESCC(CCO)SCC(=O)NC(=O)c1ccc[nH]1
InChIInChI=1S/C11H16N2O3S/c1-8(4-6-14)17-7-10(15)13-11(16)9-3-2-5-12-9/h2-3,5,8,12,14H,4,6-7H2,1H3,(H,13,15,16)
InChIKeyKLKCANLPJAZJKH-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.78
Rot. Bonds6

About N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide

N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide (PubChem CID 66136808) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide
PubChem CID66136808
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC NameN-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide
SMILESCC(CCO)SCC(=O)NC(=O)c1ccc[nH]1
InChIInChI=1S/C11H16N2O3S/c1-8(4-6-14)17-7-10(15)13-11(16)9-3-2-5-12-9/h2-3,5,8,12,14H,4,6-7H2,1H3,(H,13,15,16)
InChIKeyKLKCANLPJAZJKH-UHFFFAOYSA-N
XLogP0.78
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide (CID 66136808) is N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide is CC(CCO)SCC(=O)NC(=O)c1ccc[nH]1.
What is the InChIKey of N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide?
The InChIKey is KLKCANLPJAZJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-8(4-6-14)17-7-10(15)13-11(16)9-3-2-5-12-9/h2-3,5,8,12,14H,4,6-7H2,1H3,(H,13,15,16).
What are the key properties of N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide?
N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide has a molecular weight of 256.33 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 66136808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).