(E)-2-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]hex-4-enoic acid

C16H18N2O3S — CID 120693316

IUPAC(E)-2-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cccn1Cc1cccs1)C(=O)O
InChIInChI=1S/C16H18N2O3S/c1-2-3-7-13(16(20)21)17-15(19)14-8-4-9-18(14)11-12-6-5-10-22-12/h2-6,8-10,13H,7,11H2,1H3,(H,17,19)(H,20,21)/b3-2+
InChIKeySEHDUEDIQDHMBT-NSCUHMNNSA-N
MW318.40 g/mol
LogP2.75
Rot. Bonds7

About (E)-2-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]hex-4-enoic acid

(E)-2-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]hex-4-enoic acid (PubChem CID 120693316) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is (E)-2-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]hex-4-enoic acid
PubChem CID120693316
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name(E)-2-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cccn1Cc1cccs1)C(=O)O
InChIInChI=1S/C16H18N2O3S/c1-2-3-7-13(16(20)21)17-15(19)14-8-4-9-18(14)11-12-6-5-10-22-12/h2-6,8-10,13H,7,11H2,1H3,(H,17,19)(H,20,21)/b3-2+
InChIKeySEHDUEDIQDHMBT-NSCUHMNNSA-N
XLogP2.75
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 124610210
3-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 119221189
N-[(2R)-1-amino-1-oxopropan-2-yl]-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 96563172
N-(1-aminohexan-2-yl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide;hydrochloride
CID 119668727
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 97194203
N-(2-amino-1-cyclopropylethyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide;hydrochloride
CID 119617728
N-(3-aminobutyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide;hydrochloride
CID 119499620
N-(2-amino-2-ethylbutyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 119643874
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 55982773
N-(3-aminopropyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 119408953
(E)-2-[(2-ethylsulfinylbenzoyl)amino]hex-4-enoic acid
CID 120693611
1-(thiophen-2-ylmethyl)pyrrole-2-carbothioamide
CID 114653630

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]hex-4-enoic acid (CID 120693316) is (E)-2-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1cccn1Cc1cccs1)C(=O)O.
What is the InChIKey of (E)-2-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]hex-4-enoic acid?
The InChIKey is SEHDUEDIQDHMBT-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-2-3-7-13(16(20)21)17-15(19)14-8-4-9-18(14)11-12-6-5-10-22-12/h2-6,8-10,13H,7,11H2,1H3,(H,17,19)(H,20,21)/b3-2+.
What are the key properties of (E)-2-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]hex-4-enoic acid?
(E)-2-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]hex-4-enoic acid has a molecular weight of 318.40 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120693316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).