3-iodo-N,4-dimethyl-N-prop-2-ynylthiophene-2-carboxamide

C10H10INOS — CID 99832809

IUPAC3-iodo-N,4-dimethyl-N-prop-2-ynylthiophene-2-carboxamide
SMILESC#CCN(C)C(=O)c1scc(C)c1I
InChIInChI=1S/C10H10INOS/c1-4-5-12(3)10(13)9-8(11)7(2)6-14-9/h1,6H,5H2,2-3H3
InChIKeyUYALQURMEHISEH-UHFFFAOYSA-N
MW319.17 g/mol
LogP2.37
Rot. Bonds2

About 3-iodo-N,4-dimethyl-N-prop-2-ynylthiophene-2-carboxamide

3-iodo-N,4-dimethyl-N-prop-2-ynylthiophene-2-carboxamide (PubChem CID 99832809) has the molecular formula C10H10INOS and a molecular weight of 319.17 g/mol. Its IUPAC name is 3-iodo-N,4-dimethyl-N-prop-2-ynylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-iodo-N,4-dimethyl-N-prop-2-ynylthiophene-2-carboxamide
PubChem CID99832809
Molecular FormulaC10H10INOS
Molecular Weight319.17 g/mol
Exact Mass318.95
IUPAC Name3-iodo-N,4-dimethyl-N-prop-2-ynylthiophene-2-carboxamide
SMILESC#CCN(C)C(=O)c1scc(C)c1I
InChIInChI=1S/C10H10INOS/c1-4-5-12(3)10(13)9-8(11)7(2)6-14-9/h1,6H,5H2,2-3H3
InChIKeyUYALQURMEHISEH-UHFFFAOYSA-N
XLogP2.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-N,4-dimethyl-N-prop-2-ynylthiophene-2-carboxamide?
The IUPAC name of 3-iodo-N,4-dimethyl-N-prop-2-ynylthiophene-2-carboxamide (CID 99832809) is 3-iodo-N,4-dimethyl-N-prop-2-ynylthiophene-2-carboxamide.
What is the SMILES notation for 3-iodo-N,4-dimethyl-N-prop-2-ynylthiophene-2-carboxamide?
The canonical SMILES for 3-iodo-N,4-dimethyl-N-prop-2-ynylthiophene-2-carboxamide is C#CCN(C)C(=O)c1scc(C)c1I.
What is the InChIKey of 3-iodo-N,4-dimethyl-N-prop-2-ynylthiophene-2-carboxamide?
The InChIKey is UYALQURMEHISEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10INOS/c1-4-5-12(3)10(13)9-8(11)7(2)6-14-9/h1,6H,5H2,2-3H3.
What are the key properties of 3-iodo-N,4-dimethyl-N-prop-2-ynylthiophene-2-carboxamide?
3-iodo-N,4-dimethyl-N-prop-2-ynylthiophene-2-carboxamide has a molecular weight of 319.17 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N,4-dimethyl-N-prop-2-ynylthiophene-2-carboxamide is sourced from PubChem (CID 99832809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).