(Z)-but-2-enedioic acid;N-chloro-1-thiophen-2-ylmethanamine

C9H10ClNO4S — CID 161479654

IUPAC(Z)-but-2-enedioic acid;N-chloro-1-thiophen-2-ylmethanamine
SMILESClNCc1cccs1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C5H6ClNS.C4H4O4/c6-7-4-5-2-1-3-8-5;5-3(6)1-2-4(7)8/h1-3,7H,4H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQNJVORDRXIGPJX-BTJKTKAUSA-N
MW263.70 g/mol
LogP1.70
Rot. Bonds4

About (Z)-but-2-enedioic acid;N-chloro-1-thiophen-2-ylmethanamine

(Z)-but-2-enedioic acid;N-chloro-1-thiophen-2-ylmethanamine (PubChem CID 161479654) has the molecular formula C9H10ClNO4S and a molecular weight of 263.70 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-chloro-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-chloro-1-thiophen-2-ylmethanamine
PubChem CID161479654
Molecular FormulaC9H10ClNO4S
Molecular Weight263.70 g/mol
Exact Mass263.00
IUPAC Name(Z)-but-2-enedioic acid;N-chloro-1-thiophen-2-ylmethanamine
SMILESClNCc1cccs1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C5H6ClNS.C4H4O4/c6-7-4-5-2-1-3-8-5;5-3(6)1-2-4(7)8/h1-3,7H,4H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQNJVORDRXIGPJX-BTJKTKAUSA-N
XLogP1.70
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.70
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-chloro-1-thiophen-2-ylmethanamine?
The IUPAC name of (Z)-but-2-enedioic acid;N-chloro-1-thiophen-2-ylmethanamine (CID 161479654) is (Z)-but-2-enedioic acid;N-chloro-1-thiophen-2-ylmethanamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-chloro-1-thiophen-2-ylmethanamine?
The canonical SMILES for (Z)-but-2-enedioic acid;N-chloro-1-thiophen-2-ylmethanamine is ClNCc1cccs1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-chloro-1-thiophen-2-ylmethanamine?
The InChIKey is QNJVORDRXIGPJX-BTJKTKAUSA-N. The full InChI is InChI=1S/C5H6ClNS.C4H4O4/c6-7-4-5-2-1-3-8-5;5-3(6)1-2-4(7)8/h1-3,7H,4H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-chloro-1-thiophen-2-ylmethanamine?
(Z)-but-2-enedioic acid;N-chloro-1-thiophen-2-ylmethanamine has a molecular weight of 263.70 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-chloro-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 161479654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).