(2S,3R,4S,5S)-N,1-dibutyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine

C20H29N3O2S2 — CID 10716368

IUPAC(2S,3R,4S,5S)-N,1-dibutyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine
SMILESCCCCN[C@H]1[C@H]([N+](=O)[O-])[C@@H](c2cccs2)N(CCCC)[C@@H]1c1cccs1
InChIInChI=1S/C20H29N3O2S2/c1-3-5-11-21-17-18(15-9-7-13-26-15)22(12-6-4-2)19(20(17)23(24)25)16-10-8-14-27-16/h7-10,13-14,17-21H,3-6,11-12H2,1-2H3/t17-,18-,19-,20+/m1/s1
InChIKeyRTWFKNFQTKQYSK-WTGUMLROSA-N
MW407.61 g/mol
LogP5.11
Rot. Bonds10

About (2S,3R,4S,5S)-N,1-dibutyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine

(2S,3R,4S,5S)-N,1-dibutyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine (PubChem CID 10716368) has the molecular formula C20H29N3O2S2 and a molecular weight of 407.61 g/mol. Its IUPAC name is (2S,3R,4S,5S)-N,1-dibutyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name(2S,3R,4S,5S)-N,1-dibutyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine
PubChem CID10716368
Molecular FormulaC20H29N3O2S2
Molecular Weight407.61 g/mol
Exact Mass407.17
IUPAC Name(2S,3R,4S,5S)-N,1-dibutyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine
SMILESCCCCN[C@H]1[C@H]([N+](=O)[O-])[C@@H](c2cccs2)N(CCCC)[C@@H]1c1cccs1
InChIInChI=1S/C20H29N3O2S2/c1-3-5-11-21-17-18(15-9-7-13-26-15)22(12-6-4-2)19(20(17)23(24)25)16-10-8-14-27-16/h7-10,13-14,17-21H,3-6,11-12H2,1-2H3/t17-,18-,19-,20+/m1/s1
InChIKeyRTWFKNFQTKQYSK-WTGUMLROSA-N
XLogP5.11
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.61
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[Bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium trinitrate
CID 139144507
(1S,2S)-N1,N2-Dimethyl-1,2-di(thiophen-2-yl)ethane-1,2-diamine
CID 15851541
4-nitro-N-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]-2,3-dihydro-1H-pyrrol-5-amine
CID 20209507
4-nitro-N-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 54117855
N,N'-dimethyl-1,2-bis(2-thienyl)ethane-1,2-diamine
CID 85299859
2-(2-Nitro-2-thiophen-2-ylethyl)azepane
CID 88320672
1-[(5-Ethylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3842629
1-[(5-Methylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 4520524
(2S,3R,4S,5S)-N,1-dibenzyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine
CID 10528558
(2S,5S)-1-methyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole
CID 10541695
(2S,5S)-1-butyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole
CID 10544727
(2S,3R,4S,5S)-N,1-dimethyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine
CID 10663707

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-N,1-dibutyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine?
The IUPAC name of (2S,3R,4S,5S)-N,1-dibutyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine (CID 10716368) is (2S,3R,4S,5S)-N,1-dibutyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine.
What is the SMILES notation for (2S,3R,4S,5S)-N,1-dibutyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine?
The canonical SMILES for (2S,3R,4S,5S)-N,1-dibutyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine is CCCCN[C@H]1[C@H]([N+](=O)[O-])[C@@H](c2cccs2)N(CCCC)[C@@H]1c1cccs1.
What is the InChIKey of (2S,3R,4S,5S)-N,1-dibutyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine?
The InChIKey is RTWFKNFQTKQYSK-WTGUMLROSA-N. The full InChI is InChI=1S/C20H29N3O2S2/c1-3-5-11-21-17-18(15-9-7-13-26-15)22(12-6-4-2)19(20(17)23(24)25)16-10-8-14-27-16/h7-10,13-14,17-21H,3-6,11-12H2,1-2H3/t17-,18-,19-,20+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-N,1-dibutyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine?
(2S,3R,4S,5S)-N,1-dibutyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine has a molecular weight of 407.61 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-N,1-dibutyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine is sourced from PubChem (CID 10716368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).