2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-phenyl-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile

C25H18N4OS2 — CID 170995331

IUPAC2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-phenyl-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile
SMILESN#Cc1c(N)sc2c1C1=C(CC2)OC(N)=C(c2nc3ccccc3s2)C1c1ccccc1
InChIInChI=1S/C25H18N4OS2/c26-12-14-20-18(31-24(14)28)11-10-16-21(20)19(13-6-2-1-3-7-13)22(23(27)30-16)25-29-15-8-4-5-9-17(15)32-25/h1-9,19H,10-11,27-28H2
InChIKeyFIZYDSWOKFPBCZ-UHFFFAOYSA-N
MW454.58 g/mol
LogP5.61
Rot. Bonds2

About 2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-phenyl-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile

2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-phenyl-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile (PubChem CID 170995331) has the molecular formula C25H18N4OS2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-phenyl-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile.

Molecular Properties

Compound Name2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-phenyl-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile
PubChem CID170995331
Molecular FormulaC25H18N4OS2
Molecular Weight454.58 g/mol
Exact Mass454.09
IUPAC Name2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-phenyl-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile
SMILESN#Cc1c(N)sc2c1C1=C(CC2)OC(N)=C(c2nc3ccccc3s2)C1c1ccccc1
InChIInChI=1S/C25H18N4OS2/c26-12-14-20-18(31-24(14)28)11-10-16-21(20)19(13-6-2-1-3-7-13)22(23(27)30-16)25-29-15-8-4-5-9-17(15)32-25/h1-9,19H,10-11,27-28H2
InChIKeyFIZYDSWOKFPBCZ-UHFFFAOYSA-N
XLogP5.61
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-phenyl-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile?
The IUPAC name of 2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-phenyl-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile (CID 170995331) is 2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-phenyl-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile.
What is the SMILES notation for 2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-phenyl-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile?
The canonical SMILES for 2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-phenyl-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile is N#Cc1c(N)sc2c1C1=C(CC2)OC(N)=C(c2nc3ccccc3s2)C1c1ccccc1.
What is the InChIKey of 2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-phenyl-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile?
The InChIKey is FIZYDSWOKFPBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4OS2/c26-12-14-20-18(31-24(14)28)11-10-16-21(20)19(13-6-2-1-3-7-13)22(23(27)30-16)25-29-15-8-4-5-9-17(15)32-25/h1-9,19H,10-11,27-28H2.
What are the key properties of 2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-phenyl-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile?
2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-phenyl-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile has a molecular weight of 454.58 g/mol, XLogP of 5.61, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-phenyl-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile is sourced from PubChem (CID 170995331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).