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

C25H17ClN4OS2 — CID 170995343

IUPAC2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-(4-chlorophenyl)-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile
SMILESN#Cc1c(N)sc2c1C1=C(CC2)OC(N)=C(c2nc3ccccc3s2)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H17ClN4OS2/c26-13-7-5-12(6-8-13)19-21-16(9-10-18-20(21)14(11-27)24(29)32-18)31-23(28)22(19)25-30-15-3-1-2-4-17(15)33-25/h1-8,19H,9-10,28-29H2
InChIKeyGSECBGBATKMSGV-UHFFFAOYSA-N
MW489.03 g/mol
LogP6.26
Rot. Bonds2

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

2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-(4-chlorophenyl)-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile (PubChem CID 170995343) has the molecular formula C25H17ClN4OS2 and a molecular weight of 489.03 g/mol. Its IUPAC name is 2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-(4-chlorophenyl)-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile.

Molecular Properties

Compound Name2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-(4-chlorophenyl)-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile
PubChem CID170995343
Molecular FormulaC25H17ClN4OS2
Molecular Weight489.03 g/mol
Exact Mass488.05
IUPAC Name2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-(4-chlorophenyl)-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile
SMILESN#Cc1c(N)sc2c1C1=C(CC2)OC(N)=C(c2nc3ccccc3s2)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H17ClN4OS2/c26-13-7-5-12(6-8-13)19-21-16(9-10-18-20(21)14(11-27)24(29)32-18)31-23(28)22(19)25-30-15-3-1-2-4-17(15)33-25/h1-8,19H,9-10,28-29H2
InChIKeyGSECBGBATKMSGV-UHFFFAOYSA-N
XLogP6.26
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.03
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-phenyl-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile
CID 170995331
2-amino-3-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-4H-pyrano[3,2-c]chromen-5-one
CID 2936265
5-amino-4-(1,3-benzothiazol-2-yl)-2-phenylthiophene-3-carbonitrile
CID 171984076
2-amino-3-(1,3-benzothiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one
CID 44541463
3-amino-4-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-1-thione
CID 2414374
(4S)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)-6-(trichloromethyl)-4H-pyran-3-carbonitrile
CID 27190887
2-amino-6-chloro-4-(4-chlorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 134876103
6-amino-5-(1,3-benzothiazol-2-yl)-4-thiophen-2-ylpyridine-3-carbonitrile
CID 54768671
3-(6-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 79525122
(4R)-5-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 135895571
1-(1,3-benzothiazol-2-yl)-6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazole
CID 134843312
4-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenoxy]methyl]benzonitrile
CID 2200409

Frequently Asked Questions

What is the IUPAC name of 2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-(4-chlorophenyl)-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-(4-chlorophenyl)-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile (CID 170995343) is 2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile is N#Cc1c(N)sc2c1C1=C(CC2)OC(N)=C(c2nc3ccccc3s2)C1c1ccc(Cl)cc1.
What is the InChIKey of 2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-(4-chlorophenyl)-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile?
The InChIKey is GSECBGBATKMSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN4OS2/c26-13-7-5-12(6-8-13)19-21-16(9-10-18-20(21)14(11-27)24(29)32-18)31-23(28)22(19)25-30-15-3-1-2-4-17(15)33-25/h1-8,19H,9-10,28-29H2.
What are the key properties of 2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-(4-chlorophenyl)-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile?
2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-(4-chlorophenyl)-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile has a molecular weight of 489.03 g/mol, XLogP of 6.26, 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-(4-chlorophenyl)-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile is sourced from PubChem (CID 170995343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).