4-amino-5-(5-iodothiophene-2-carbonyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile

C13H12IN3OS2 — CID 155521164

IUPAC4-amino-5-(5-iodothiophene-2-carbonyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
SMILESCC(C)Nc1sc(C(=O)c2ccc(I)s2)c(N)c1C#N
InChIInChI=1S/C13H12IN3OS2/c1-6(2)17-13-7(5-15)10(16)12(20-13)11(18)8-3-4-9(14)19-8/h3-4,6,17H,16H2,1-2H3
InChIKeyAPYCAVIYFQQLHR-UHFFFAOYSA-N
MW417.30 g/mol
LogP3.92
Rot. Bonds4

About 4-amino-5-(5-iodothiophene-2-carbonyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile

4-amino-5-(5-iodothiophene-2-carbonyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile (PubChem CID 155521164) has the molecular formula C13H12IN3OS2 and a molecular weight of 417.30 g/mol. Its IUPAC name is 4-amino-5-(5-iodothiophene-2-carbonyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-(5-iodothiophene-2-carbonyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
PubChem CID155521164
Molecular FormulaC13H12IN3OS2
Molecular Weight417.30 g/mol
Exact Mass416.95
IUPAC Name4-amino-5-(5-iodothiophene-2-carbonyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
SMILESCC(C)Nc1sc(C(=O)c2ccc(I)s2)c(N)c1C#N
InChIInChI=1S/C13H12IN3OS2/c1-6(2)17-13-7(5-15)10(16)12(20-13)11(18)8-3-4-9(14)19-8/h3-4,6,17H,16H2,1-2H3
InChIKeyAPYCAVIYFQQLHR-UHFFFAOYSA-N
XLogP3.92
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-5-(cyclopropylcarbonyl)-2-(prop-2-en-1-ylamino)thiophene-3-carbonitrile
CID 658011
4-Amino-5-[(4-methylphenyl)-oxomethyl]-2-(prop-2-enylamino)-3-thiophenecarbonitrile
CID 1841174
2-(Allylamino)-4-amino-5-[(5-bromo-2-thienyl)carbonyl]-3-thiophenecarbonitrile
CID 1893291
2-Allylamino-4-amino-5-benzoyl-thiophene-3-carbonitrile
CID 1963940
4-Amino-5-[(5-chloro-2-thienyl)carbonyl]-2-(isopropylamino)-3-thiophenecarbonitrile
CID 47001335
4-Amino-2-(3-aminopropylamino)-5-(5-bromothiophene-2-carbonyl)thiophene-3-carbonitrile
CID 155510507
4-Amino-5-(5-chlorothiophene-2-carbonyl)-2-(ethylamino)thiophene-3-carbonitrile
CID 155522409
4-Amino-5-(5-bromothiophene-2-carbonyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
CID 155522952
4-Amino-5-(4-bromothiophene-2-carbonyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
CID 155523587
4-Amino-5-(5-chlorothiophene-2-carbonyl)-2-(prop-2-enylamino)thiophene-3-carbonitrile
CID 155531664
2-[[4-Amino-5-(5-bromothiophene-2-carbonyl)-3-cyanothiophen-2-yl]amino]acetamide
CID 155538487
4-Amino-5-(4-chlorothiophene-2-carbonyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
CID 155549136

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(5-iodothiophene-2-carbonyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile?
The IUPAC name of 4-amino-5-(5-iodothiophene-2-carbonyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile (CID 155521164) is 4-amino-5-(5-iodothiophene-2-carbonyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-(5-iodothiophene-2-carbonyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-5-(5-iodothiophene-2-carbonyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile is CC(C)Nc1sc(C(=O)c2ccc(I)s2)c(N)c1C#N.
What is the InChIKey of 4-amino-5-(5-iodothiophene-2-carbonyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile?
The InChIKey is APYCAVIYFQQLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3OS2/c1-6(2)17-13-7(5-15)10(16)12(20-13)11(18)8-3-4-9(14)19-8/h3-4,6,17H,16H2,1-2H3.
What are the key properties of 4-amino-5-(5-iodothiophene-2-carbonyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile?
4-amino-5-(5-iodothiophene-2-carbonyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile has a molecular weight of 417.30 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(5-iodothiophene-2-carbonyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile is sourced from PubChem (CID 155521164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).