(Z)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine

C18H23N3O4S — CID 156596378

IUPAC(Z)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
SMILESCN(C)CCN(Cc1ccsc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H19N3S.C4H4O4/c1-16(2)8-9-17(11-13-6-10-18-12-13)14-5-3-4-7-15-14;5-3(6)1-2-4(7)8/h3-7,10,12H,8-9,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyIJAXMJANRDPFDS-BTJKTKAUSA-N
MW377.47 g/mol
LogP2.42
Rot. Bonds8

About (Z)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine

(Z)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine (PubChem CID 156596378) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
PubChem CID156596378
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name(Z)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
SMILESCN(C)CCN(Cc1ccsc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H19N3S.C4H4O4/c1-16(2)8-9-17(11-13-6-10-18-12-13)14-5-3-4-7-15-14;5-3(6)1-2-4(7)8/h3-7,10,12H,8-9,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyIJAXMJANRDPFDS-BTJKTKAUSA-N
XLogP2.42
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine?
The IUPAC name of (Z)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine (CID 156596378) is (Z)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for (Z)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine is CN(C)CCN(Cc1ccsc1)c1ccccn1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine?
The InChIKey is IJAXMJANRDPFDS-BTJKTKAUSA-N. The full InChI is InChI=1S/C14H19N3S.C4H4O4/c1-16(2)8-9-17(11-13-6-10-18-12-13)14-5-3-4-7-15-14;5-3(6)1-2-4(7)8/h3-7,10,12H,8-9,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine?
(Z)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine has a molecular weight of 377.47 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 156596378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).