2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile

C20H18N2OS2 — CID 71835508

IUPAC2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESCC1CC(=Cc2cccs2)C2=C(C1)C(c1cccs1)C(C#N)=C(N)O2
InChIInChI=1S/C20H18N2OS2/c1-12-8-13(10-14-4-2-6-24-14)19-15(9-12)18(17-5-3-7-25-17)16(11-21)20(22)23-19/h2-7,10,12,18H,8-9,22H2,1H3
InChIKeyRWXBYBCQZYYKLX-UHFFFAOYSA-N
MW366.51 g/mol
LogP5.38
Rot. Bonds2

About 2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile

2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile (PubChem CID 71835508) has the molecular formula C20H18N2OS2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
PubChem CID71835508
Molecular FormulaC20H18N2OS2
Molecular Weight366.51 g/mol
Exact Mass366.09
IUPAC Name2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESCC1CC(=Cc2cccs2)C2=C(C1)C(c1cccs1)C(C#N)=C(N)O2
InChIInChI=1S/C20H18N2OS2/c1-12-8-13(10-14-4-2-6-24-14)19-15(9-12)18(17-5-3-7-25-17)16(11-21)20(22)23-19/h2-7,10,12,18H,8-9,22H2,1H3
InChIKeyRWXBYBCQZYYKLX-UHFFFAOYSA-N
XLogP5.38
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_A(13)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile (CID 71835508) is 2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile is CC1CC(=Cc2cccs2)C2=C(C1)C(c1cccs1)C(C#N)=C(N)O2.
What is the InChIKey of 2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The InChIKey is RWXBYBCQZYYKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2OS2/c1-12-8-13(10-14-4-2-6-24-14)19-15(9-12)18(17-5-3-7-25-17)16(11-21)20(22)23-19/h2-7,10,12,18H,8-9,22H2,1H3.
What are the key properties of 2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile?
2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile has a molecular weight of 366.51 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 71835508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).