2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-sulfanylbutanoic acid

C10H12Cl2N2O3S — CID 114212558

IUPAC2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-sulfanylbutanoic acid
SMILESCn1c(C(=O)NC(CCS)C(=O)O)cc(Cl)c1Cl
InChIInChI=1S/C10H12Cl2N2O3S/c1-14-7(4-5(11)8(14)12)9(15)13-6(2-3-18)10(16)17/h4,6,18H,2-3H2,1H3,(H,13,15)(H,16,17)
InChIKeyIKGVHIRBBSLECT-UHFFFAOYSA-N
MW311.19 g/mol
LogP1.83
Rot. Bonds5

About 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-sulfanylbutanoic acid

2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-sulfanylbutanoic acid (PubChem CID 114212558) has the molecular formula C10H12Cl2N2O3S and a molecular weight of 311.19 g/mol. Its IUPAC name is 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-sulfanylbutanoic acid
PubChem CID114212558
Molecular FormulaC10H12Cl2N2O3S
Molecular Weight311.19 g/mol
Exact Mass309.99
IUPAC Name2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-sulfanylbutanoic acid
SMILESCn1c(C(=O)NC(CCS)C(=O)O)cc(Cl)c1Cl
InChIInChI=1S/C10H12Cl2N2O3S/c1-14-7(4-5(11)8(14)12)9(15)13-6(2-3-18)10(16)17/h4,6,18H,2-3H2,1H3,(H,13,15)(H,16,17)
InChIKeyIKGVHIRBBSLECT-UHFFFAOYSA-N
XLogP1.83
TPSA71.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]pentanedioic acid
CID 60831652
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 43171651
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 43170154
3-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62674269
(2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 93309927
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 43356454
(2R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-phenylacetic acid
CID 61143788
2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-sulfanylbutanoic acid
CID 114212535
(2R)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820741
(2S)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820326
2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]pentanedioic acid
CID 60832159
4,5-dichloro-N-(3-hydroxy-4-methylpentyl)-1-methylpyrrole-2-carboxamide
CID 111460726

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-sulfanylbutanoic acid?
The IUPAC name of 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-sulfanylbutanoic acid (CID 114212558) is 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-sulfanylbutanoic acid?
The canonical SMILES for 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-sulfanylbutanoic acid is Cn1c(C(=O)NC(CCS)C(=O)O)cc(Cl)c1Cl.
What is the InChIKey of 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-sulfanylbutanoic acid?
The InChIKey is IKGVHIRBBSLECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2N2O3S/c1-14-7(4-5(11)8(14)12)9(15)13-6(2-3-18)10(16)17/h4,6,18H,2-3H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-sulfanylbutanoic acid?
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-sulfanylbutanoic acid has a molecular weight of 311.19 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 114212558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).