3,9-diamino-1,7-dithiophen-2-yl-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile

C26H16N4O2S2 — CID 162787983

IUPAC3,9-diamino-1,7-dithiophen-2-yl-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile
SMILESN#CC1=C(N)Oc2c(ccc3c4c(ccc23)C(c2cccs2)C(C#N)=C(N)O4)C1c1cccs1
InChIInChI=1S/C26H16N4O2S2/c27-11-17-21(19-3-1-9-33-19)15-7-5-14-13(23(15)31-25(17)29)6-8-16-22(20-4-2-10-34-20)18(12-28)26(30)32-24(14)16/h1-10,21-22H,29-30H2
InChIKeyDXFDPDRAEQRBJF-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.40
Rot. Bonds2

About 3,9-diamino-1,7-dithiophen-2-yl-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile

3,9-diamino-1,7-dithiophen-2-yl-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile (PubChem CID 162787983) has the molecular formula C26H16N4O2S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 3,9-diamino-1,7-dithiophen-2-yl-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile.

Molecular Properties

Compound Name3,9-diamino-1,7-dithiophen-2-yl-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile
PubChem CID162787983
Molecular FormulaC26H16N4O2S2
Molecular Weight480.57 g/mol
Exact Mass480.07
IUPAC Name3,9-diamino-1,7-dithiophen-2-yl-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile
SMILESN#CC1=C(N)Oc2c(ccc3c4c(ccc23)C(c2cccs2)C(C#N)=C(N)O4)C1c1cccs1
InChIInChI=1S/C26H16N4O2S2/c27-11-17-21(19-3-1-9-33-19)15-7-5-14-13(23(15)31-25(17)29)6-8-16-22(20-4-2-10-34-20)18(12-28)26(30)32-24(14)16/h1-10,21-22H,29-30H2
InChIKeyDXFDPDRAEQRBJF-UHFFFAOYSA-N
XLogP5.40
TPSA118.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-2-amino-4-thiophen-2-yl-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 876921
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CID 46205578
(1S)-3-amino-1-thiophen-2-yl-1H-benzo[f]chromene-2-carbonitrile
CID 968497
2-amino-5-oxo-6-phenyl-4-thiophen-2-yl-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4871562
(4R)-2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 698802
3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile
CID 162788079
methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 679385
ethyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 682852
(2-amino-3-cyano-4-thiophen-2-yl-4H-chromen-7-yl) 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 19128414
prop-2-enyl 6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 4518786
(10S)-8-amino-2-oxo-10-thiophen-2-yl-10H-pyrano[2,3-f]chromene-9-carbonitrile
CID 40569432
6-amino-3-ethyl-4-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3141758

Frequently Asked Questions

What is the IUPAC name of 3,9-diamino-1,7-dithiophen-2-yl-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile?
The IUPAC name of 3,9-diamino-1,7-dithiophen-2-yl-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile (CID 162787983) is 3,9-diamino-1,7-dithiophen-2-yl-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile.
What is the SMILES notation for 3,9-diamino-1,7-dithiophen-2-yl-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile?
The canonical SMILES for 3,9-diamino-1,7-dithiophen-2-yl-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile is N#CC1=C(N)Oc2c(ccc3c4c(ccc23)C(c2cccs2)C(C#N)=C(N)O4)C1c1cccs1.
What is the InChIKey of 3,9-diamino-1,7-dithiophen-2-yl-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile?
The InChIKey is DXFDPDRAEQRBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N4O2S2/c27-11-17-21(19-3-1-9-33-19)15-7-5-14-13(23(15)31-25(17)29)6-8-16-22(20-4-2-10-34-20)18(12-28)26(30)32-24(14)16/h1-10,21-22H,29-30H2.
What are the key properties of 3,9-diamino-1,7-dithiophen-2-yl-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile?
3,9-diamino-1,7-dithiophen-2-yl-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile has a molecular weight of 480.57 g/mol, XLogP of 5.40, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diamino-1,7-dithiophen-2-yl-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile is sourced from PubChem (CID 162787983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).