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

C18H23N3O4S — CID 18930024

IUPAC(E)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
SMILESCN(C)CCN(Cc1cccs1)c1ccccn1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H19N3S.C4H4O4/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;5-3(6)1-2-4(7)8/h3-8,11H,9-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGYIUBPDECOMZDC-WLHGVMLRSA-N
MW377.47 g/mol
LogP2.42
Rot. Bonds8

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

(E)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine (PubChem CID 18930024) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
PubChem CID18930024
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name(E)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
SMILESCN(C)CCN(Cc1cccs1)c1ccccn1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H19N3S.C4H4O4/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;5-3(6)1-2-4(7)8/h3-8,11H,9-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGYIUBPDECOMZDC-WLHGVMLRSA-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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Related Compounds

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Methapyrilene fumarate
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1-[(5-Methyl-2-thienyl)methyl]-4-(2-pyridinyl)piperazine oxalate
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Trimethyl-[2-[pyridin-2-yl(thiophen-2-ylmethyl)amino]ethyl]azanium iodide
CID 5351669
Pyridine, 2-((2-dimethylaminoethyl)-2-thienylamino)-
CID 57418046
N-(2-thienylmethyl)-N-(2-(trimethyl-5-azanyl)ethyl)-2-pyridinamine
CID 408821
1,2-Ethanediamine, N'-methyl-N-2-pyridinyl-N-(2-thienylmethyl)-
CID 157251
Pyridine, 2-((2-dimethylaminoethyl)-3-thienylamino)-
CID 171384248
N,N-dimethyl-2-[4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)
CID 118747054

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine?
The IUPAC name of (E)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine (CID 18930024) is (E)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for (E)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for (E)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine is CN(C)CCN(Cc1cccs1)c1ccccn1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine?
The InChIKey is GYIUBPDECOMZDC-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H19N3S.C4H4O4/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;5-3(6)1-2-4(7)8/h3-8,11H,9-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine?
(E)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-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 (E)-but-2-enedioic acid;N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 18930024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).