2-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-pyridin-3-ylethanol

C19H27N5O4S — CID 70357029

IUPAC2-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-pyridin-3-ylethanol
SMILESCN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCC(O)c2cccnc2)o1
InChIInChI=1S/C19H27N5O4S/c1-23(2)12-16-5-6-17(28-16)14-29-9-8-21-19(13-24(26)27)22-11-18(25)15-4-3-7-20-10-15/h3-7,10,13,18,21-22,25H,8-9,11-12,14H2,1-2H3
InChIKeyYDJVFWWALYMAFU-UHFFFAOYSA-N
MW421.52 g/mol
LogP1.96
Rot. Bonds13

About 2-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-pyridin-3-ylethanol

2-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-pyridin-3-ylethanol (PubChem CID 70357029) has the molecular formula C19H27N5O4S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-pyridin-3-ylethanol.

Molecular Properties

Compound Name2-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-pyridin-3-ylethanol
PubChem CID70357029
Molecular FormulaC19H27N5O4S
Molecular Weight421.52 g/mol
Exact Mass421.18
IUPAC Name2-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-pyridin-3-ylethanol
SMILESCN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCC(O)c2cccnc2)o1
InChIInChI=1S/C19H27N5O4S/c1-23(2)12-16-5-6-17(28-16)14-29-9-8-21-19(13-24(26)27)22-11-18(25)15-4-3-7-20-10-15/h3-7,10,13,18,21-22,25H,8-9,11-12,14H2,1-2H3
InChIKeyYDJVFWWALYMAFU-UHFFFAOYSA-N
XLogP1.96
TPSA116.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

Analyze 2-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-pyridin-3-ylethanol 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

bismuth;2,3-dihydroxybutanedioate;(Z)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 19379519
dibismuth;tris(2,3-dihydroxybutanedioate);bis(1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine)
CID 173341039
calcium;acetic acid;(Z)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 173157323
1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70573052
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide
CID 12831860
2-[[1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-phenylethanol
CID 70357019
(Z)-1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 3033952
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 66753191
1-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-3-(1-methoxy-2,3-dihydroinden-1-yl)propan-2-ol
CID 70430264
1-N'-cyclohexa-1,4-dien-1-yl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70452694
N-methyl-N-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]nitrous amide
CID 175674039
bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,1,2-tricarboxylate
CID 173269458

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-pyridin-3-ylethanol?
The IUPAC name of 2-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-pyridin-3-ylethanol (CID 70357029) is 2-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-pyridin-3-ylethanol.
What is the SMILES notation for 2-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-pyridin-3-ylethanol?
The canonical SMILES for 2-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-pyridin-3-ylethanol is CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCC(O)c2cccnc2)o1.
What is the InChIKey of 2-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-pyridin-3-ylethanol?
The InChIKey is YDJVFWWALYMAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4S/c1-23(2)12-16-5-6-17(28-16)14-29-9-8-21-19(13-24(26)27)22-11-18(25)15-4-3-7-20-10-15/h3-7,10,13,18,21-22,25H,8-9,11-12,14H2,1-2H3.
What are the key properties of 2-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-pyridin-3-ylethanol?
2-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-pyridin-3-ylethanol has a molecular weight of 421.52 g/mol, XLogP of 1.96, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-pyridin-3-ylethanol is sourced from PubChem (CID 70357029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).