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

C20H18N2OS2 — CID 40823238

IUPAC(4R,6R,8E)-2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESC[C@H]1CC2=C(OC(N)=C(C#N)[C@@H]2c2cccs2)/C(=C/c2cccs2)C1
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/b13-10+/t12-,18-/m1/s1
InChIKeyRWXBYBCQZYYKLX-ZXIKNJPCSA-N
MW366.51 g/mol
LogP5.38
Rot. Bonds2

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

(4R,6R,8E)-2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile (PubChem CID 40823238) has the molecular formula C20H18N2OS2 and a molecular weight of 366.51 g/mol. Its IUPAC name is (4R,6R,8E)-2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R,6R,8E)-2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
PubChem CID40823238
Molecular FormulaC20H18N2OS2
Molecular Weight366.51 g/mol
Exact Mass366.09
IUPAC Name(4R,6R,8E)-2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESC[C@H]1CC2=C(OC(N)=C(C#N)[C@@H]2c2cccs2)/C(=C/c2cccs2)C1
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/b13-10+/t12-,18-/m1/s1
InChIKeyRWXBYBCQZYYKLX-ZXIKNJPCSA-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 (4R,6R,8E)-2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R,6R,8E)-2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile (CID 40823238) is (4R,6R,8E)-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 (4R,6R,8E)-2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R,6R,8E)-2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile is C[C@H]1CC2=C(OC(N)=C(C#N)[C@@H]2c2cccs2)/C(=C/c2cccs2)C1.
What is the InChIKey of (4R,6R,8E)-2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The InChIKey is RWXBYBCQZYYKLX-ZXIKNJPCSA-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/b13-10+/t12-,18-/m1/s1.
What are the key properties of (4R,6R,8E)-2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile?
(4R,6R,8E)-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 (4R,6R,8E)-2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 40823238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).