1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2-carboxamide

C12H20N2O2S — CID 114171220

IUPAC1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2-carboxamide
SMILESCCn1cccc1C(=O)NCCSCCCO
InChIInChI=1S/C12H20N2O2S/c1-2-14-7-3-5-11(14)12(16)13-6-10-17-9-4-8-15/h3,5,7,15H,2,4,6,8-10H2,1H3,(H,13,16)
InChIKeyCMHHHFPQGCIUNI-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.35
Rot. Bonds8

About 1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2-carboxamide

1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2-carboxamide (PubChem CID 114171220) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2-carboxamide
PubChem CID114171220
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2-carboxamide
SMILESCCn1cccc1C(=O)NCCSCCCO
InChIInChI=1S/C12H20N2O2S/c1-2-14-7-3-5-11(14)12(16)13-6-10-17-9-4-8-15/h3,5,7,15H,2,4,6,8-10H2,1H3,(H,13,16)
InChIKeyCMHHHFPQGCIUNI-UHFFFAOYSA-N
XLogP1.35
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3-ethylsulfanylpropylcarbamoyl)pyrrol-1-yl]acetic acid
CID 114248465
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-pyrazol-1-ylbenzamide
CID 103767403
5-[(1-ethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid
CID 104681684
N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrazole-3-carboxamide
CID 103800655
4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-propylpyrrole-2-carboxamide
CID 106306233
4-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 103767831
4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 113264624
N-(2,3-dihydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 66176682
2-ethoxy-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103767466
3-[(1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62676590
2-[[(1-ethylpyrrole-2-carbonyl)amino]methyl]pentanoic acid
CID 65218709
4-amino-1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrazole-3-carboxamide
CID 106308600

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2-carboxamide?
The IUPAC name of 1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2-carboxamide (CID 114171220) is 1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2-carboxamide is CCn1cccc1C(=O)NCCSCCCO.
What is the InChIKey of 1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2-carboxamide?
The InChIKey is CMHHHFPQGCIUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-2-14-7-3-5-11(14)12(16)13-6-10-17-9-4-8-15/h3,5,7,15H,2,4,6,8-10H2,1H3,(H,13,16).
What are the key properties of 1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2-carboxamide?
1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2-carboxamide has a molecular weight of 256.37 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 114171220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).