(2S,5S)-1-butyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole

C16H18N2O2S2 — CID 10544727

IUPAC(2S,5S)-1-butyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole
SMILESCCCCN1[C@H](c2cccs2)C=C([N+](=O)[O-])[C@H]1c1cccs1
InChIInChI=1S/C16H18N2O2S2/c1-2-3-8-17-12(14-6-4-9-21-14)11-13(18(19)20)16(17)15-7-5-10-22-15/h4-7,9-12,16H,2-3,8H2,1H3/t12-,16-/m0/s1
InChIKeyMTFIUDBIOHAFDM-LRDDRELGSA-N
MW334.47 g/mol
LogP4.87
Rot. Bonds6

About (2S,5S)-1-butyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole

(2S,5S)-1-butyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole (PubChem CID 10544727) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is (2S,5S)-1-butyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole.

Molecular Properties

Compound Name(2S,5S)-1-butyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole
PubChem CID10544727
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Name(2S,5S)-1-butyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole
SMILESCCCCN1[C@H](c2cccs2)C=C([N+](=O)[O-])[C@H]1c1cccs1
InChIInChI=1S/C16H18N2O2S2/c1-2-3-8-17-12(14-6-4-9-21-14)11-13(18(19)20)16(17)15-7-5-10-22-15/h4-7,9-12,16H,2-3,8H2,1H3/t12-,16-/m0/s1
InChIKeyMTFIUDBIOHAFDM-LRDDRELGSA-N
XLogP4.87
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,5S)-1-butyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole 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

N,N,N',N'-Tetraethyl-1,2-di-(thiophen-2-yl)ethane-1,2-diamine
CID 597835
1-[(E)-2-(5-nitrothiophen-2-yl)-1-thiophen-2-ylethenyl]piperidine
CID 637276
1-[(Z)-2-(5-nitro-2-thienyl)-1-(2-thienyl)vinyl]piperidine
CID 643742
(E)-1-[5-[(E)-1-(diethylamino)-2-(5-nitrothiophen-2-yl)ethenyl]thiophen-2-yl]-N,N-diethyl-2-(5-nitrothiophen-2-yl)ethenamine
CID 11114190
1-[[5-[(E)-2-nitroprop-1-enyl]thiophen-2-yl]methyl]pyrrolidine
CID 18940433
1-[[5-(2-Nitroprop-1-enyl)thiophen-2-yl]methyl]pyrrolidine
CID 67753897
2-nitroso-N-propan-2-yl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 90949522
(2S,5S)-1-methyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole
CID 10541695
(2S,5S)-1-benzyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole
CID 10547012
(2S,3R,4S,5S)-N,1-dimethyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine
CID 10663707
(2S,3R,4S,5S)-N,1-dibutyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine
CID 10716368
(1S,2R)-N,N,N',N'-tetraethyl-1,2-dithiophen-2-ylethane-1,2-diamine
CID 11371118

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-butyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole?
The IUPAC name of (2S,5S)-1-butyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole (CID 10544727) is (2S,5S)-1-butyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole.
What is the SMILES notation for (2S,5S)-1-butyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole?
The canonical SMILES for (2S,5S)-1-butyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole is CCCCN1[C@H](c2cccs2)C=C([N+](=O)[O-])[C@H]1c1cccs1.
What is the InChIKey of (2S,5S)-1-butyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole?
The InChIKey is MTFIUDBIOHAFDM-LRDDRELGSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c1-2-3-8-17-12(14-6-4-9-21-14)11-13(18(19)20)16(17)15-7-5-10-22-15/h4-7,9-12,16H,2-3,8H2,1H3/t12-,16-/m0/s1.
What are the key properties of (2S,5S)-1-butyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole?
(2S,5S)-1-butyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole has a molecular weight of 334.47 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-butyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole is sourced from PubChem (CID 10544727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).