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

C19H16N2OS2 — CID 4038201

IUPAC2-amino-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(CCCC2=Cc2cccs2)C1c1cccs1
InChIInChI=1S/C19H16N2OS2/c20-11-15-17(16-7-3-9-24-16)14-6-1-4-12(18(14)22-19(15)21)10-13-5-2-8-23-13/h2-3,5,7-10,17H,1,4,6,21H2
InChIKeyBCDUJGCUCBHRLL-UHFFFAOYSA-N
MW352.48 g/mol
LogP5.14
Rot. Bonds2

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

2-amino-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile (PubChem CID 4038201) has the molecular formula C19H16N2OS2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-amino-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
PubChem CID4038201
Molecular FormulaC19H16N2OS2
Molecular Weight352.48 g/mol
Exact Mass352.07
IUPAC Name2-amino-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(CCCC2=Cc2cccs2)C1c1cccs1
InChIInChI=1S/C19H16N2OS2/c20-11-15-17(16-7-3-9-24-16)14-6-1-4-12(18(14)22-19(15)21)10-13-5-2-8-23-13/h2-3,5,7-10,17H,1,4,6,21H2
InChIKeyBCDUJGCUCBHRLL-UHFFFAOYSA-N
XLogP5.14
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.14
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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Related Compounds

2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 71835508
(4R,6R,8E)-2-amino-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 40823238
(4R,8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1035795
(8E)-2-amino-4-thiophen-3-yl-8-(thiophen-3-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 5285234
(4R,8E)-2-amino-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1041850
(4R)-2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 698802
(8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 6526092
(4R,8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1215598
2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 71835512
2-amino-4-(3-methylthiophen-2-yl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 4010710
(4S)-2-amino-4-(3-methylthiophen-2-yl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 722058
2-[[2-(thiophen-2-ylmethylidene)cyclohexylidene]methyl]thiophene
CID 139178721

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile (CID 4038201) is 2-amino-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(CCCC2=Cc2cccs2)C1c1cccs1.
What is the InChIKey of 2-amino-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The InChIKey is BCDUJGCUCBHRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2OS2/c20-11-15-17(16-7-3-9-24-16)14-6-1-4-12(18(14)22-19(15)21)10-13-5-2-8-23-13/h2-3,5,7-10,17H,1,4,6,21H2.
What are the key properties of 2-amino-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile?
2-amino-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile has a molecular weight of 352.48 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 4038201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).