3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione

C15H20N2O4S — CID 21283053

IUPAC3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(NCCSCc2ccc(CN(C)C)o2)c(=O)c1=O
InChIInChI=1S/C15H20N2O4S/c1-17(2)8-10-4-5-11(21-10)9-22-7-6-16-12-13(18)14(19)15(12)20-3/h4-5,16H,6-9H2,1-3H3
InChIKeySYYJYOJWVRPOBZ-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.29
Rot. Bonds9

About 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione

3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione (PubChem CID 21283053) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione
PubChem CID21283053
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(NCCSCc2ccc(CN(C)C)o2)c(=O)c1=O
InChIInChI=1S/C15H20N2O4S/c1-17(2)8-10-4-5-11(21-10)9-22-7-6-16-12-13(18)14(19)15(12)20-3/h4-5,16H,6-9H2,1-3H3
InChIKeySYYJYOJWVRPOBZ-UHFFFAOYSA-N
XLogP1.29
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-N,4-N-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-oxadiazole-3,4-diamine
CID 14434275
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-methylpyrimidin-2-amine
CID 72886323
3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-ethyl-1-oxo-1,2,5-thiadiazole-3,4-diamine
CID 15961201
3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-2,5-dihydro-1,2,5-thiadiazole-3,4-diamine
CID 50989045
5-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,4-oxadiazole-3,5-diamine
CID 13486642
3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-octyl-1-oxo-1,2,5-thiadiazole-3,4-diamine
CID 15959505
4-amino-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylic acid
CID 19806672
azane;1-[5-(ethylsulfanylmethyl)furan-2-yl]-N,N-dimethylmethanamine
CID 21285273
2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-6-fluorobenzonitrile
CID 15005007
2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[[5-[(dimethylamino)methyl]thiophen-2-yl]methyl]-1H-pyrimidin-6-one
CID 13137355
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide
CID 12831860
(E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide
CID 91873244

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione (CID 21283053) is 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione is COc1c(NCCSCc2ccc(CN(C)C)o2)c(=O)c1=O.
What is the InChIKey of 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione?
The InChIKey is SYYJYOJWVRPOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-17(2)8-10-4-5-11(21-10)9-22-7-6-16-12-13(18)14(19)15(12)20-3/h4-5,16H,6-9H2,1-3H3.
What are the key properties of 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione?
3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione has a molecular weight of 324.40 g/mol, XLogP of 1.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 21283053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).