7-amino-2-imino-4-thiophen-2-yl-3,4-dihydrochromene-3-carbonitrile

C14H11N3OS — CID 123783518

IUPAC7-amino-2-imino-4-thiophen-2-yl-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(N)ccc2C(c2cccs2)C1C#N
InChIInChI=1S/C14H11N3OS/c15-7-10-13(12-2-1-5-19-12)9-4-3-8(16)6-11(9)18-14(10)17/h1-6,10,13,17H,16H2/b17-14-
InChIKeyKCMBMBYPQLELHJ-VKAVYKQESA-N
MW269.33 g/mol
LogP2.97
Rot. Bonds1

About 7-amino-2-imino-4-thiophen-2-yl-3,4-dihydrochromene-3-carbonitrile

7-amino-2-imino-4-thiophen-2-yl-3,4-dihydrochromene-3-carbonitrile (PubChem CID 123783518) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 7-amino-2-imino-4-thiophen-2-yl-3,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name7-amino-2-imino-4-thiophen-2-yl-3,4-dihydrochromene-3-carbonitrile
PubChem CID123783518
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name7-amino-2-imino-4-thiophen-2-yl-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(N)ccc2C(c2cccs2)C1C#N
InChIInChI=1S/C14H11N3OS/c15-7-10-13(12-2-1-5-19-12)9-4-3-8(16)6-11(9)18-14(10)17/h1-6,10,13,17H,16H2/b17-14-
InChIKeyKCMBMBYPQLELHJ-VKAVYKQESA-N
XLogP2.97
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2-imino-4-thiophen-2-yl-3,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 7-amino-2-imino-4-thiophen-2-yl-3,4-dihydrochromene-3-carbonitrile (CID 123783518) is 7-amino-2-imino-4-thiophen-2-yl-3,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 7-amino-2-imino-4-thiophen-2-yl-3,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 7-amino-2-imino-4-thiophen-2-yl-3,4-dihydrochromene-3-carbonitrile is [H]/N=C1\Oc2cc(N)ccc2C(c2cccs2)C1C#N.
What is the InChIKey of 7-amino-2-imino-4-thiophen-2-yl-3,4-dihydrochromene-3-carbonitrile?
The InChIKey is KCMBMBYPQLELHJ-VKAVYKQESA-N. The full InChI is InChI=1S/C14H11N3OS/c15-7-10-13(12-2-1-5-19-12)9-4-3-8(16)6-11(9)18-14(10)17/h1-6,10,13,17H,16H2/b17-14-.
What are the key properties of 7-amino-2-imino-4-thiophen-2-yl-3,4-dihydrochromene-3-carbonitrile?
7-amino-2-imino-4-thiophen-2-yl-3,4-dihydrochromene-3-carbonitrile has a molecular weight of 269.33 g/mol, XLogP of 2.97, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-imino-4-thiophen-2-yl-3,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 123783518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).