2,7-diamino-4-thiophen-3-yl-4H-chromene-3-carbonitrile

C14H11N3OS — CID 2839508

IUPAC2,7-diamino-4-thiophen-3-yl-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2C1c1ccsc1
InChIInChI=1S/C14H11N3OS/c15-6-11-13(8-3-4-19-7-8)10-2-1-9(16)5-12(10)18-14(11)17/h1-5,7,13H,16-17H2
InChIKeyPHLLNPFXPWAUAC-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.55
Rot. Bonds1

About 2,7-diamino-4-thiophen-3-yl-4H-chromene-3-carbonitrile

2,7-diamino-4-thiophen-3-yl-4H-chromene-3-carbonitrile (PubChem CID 2839508) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 2,7-diamino-4-thiophen-3-yl-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2,7-diamino-4-thiophen-3-yl-4H-chromene-3-carbonitrile
PubChem CID2839508
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name2,7-diamino-4-thiophen-3-yl-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2C1c1ccsc1
InChIInChI=1S/C14H11N3OS/c15-6-11-13(8-3-4-19-7-8)10-2-1-9(16)5-12(10)18-14(11)17/h1-5,7,13H,16-17H2
InChIKeyPHLLNPFXPWAUAC-UHFFFAOYSA-N
XLogP2.55
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2,7-diamino-4-thiophen-3-yl-4H-chromene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-7-hydroxy-4-thiophen-3-yl-4H-chromene-3-carbonitrile
CID 2837584
(4S)-2,7-diamino-4-pyridin-4-yl-4H-chromene-3-carbonitrile
CID 749457
(4S)-2,7-diamino-4-(3-iodophenyl)-4H-chromene-3-carbonitrile
CID 1243366
(4R)-2,7-diamino-4-(4-tert-butylphenyl)-4H-chromene-3-carbonitrile
CID 40841853
2,7-diamino-4-(3,4-dichlorophenyl)-4H-chromene-3-carbonitrile
CID 2838875
(4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile
CID 749460
(4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 51688662
(4R)-2,7-diamino-4-(4-propoxyphenyl)-4H-chromene-3-carbonitrile
CID 40841877
(4S)-2,7-diamino-4-cyclohexyl-4H-chromene-3-carbonitrile
CID 717008
(4R)-2-amino-7-hydroxy-4-(4-methylphenyl)-4H-chromene-3-carbonitrile
CID 752580
(8E)-2-amino-4-thiophen-3-yl-8-(thiophen-3-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 5285234
2-amino-4-(3-hydroxyphenyl)-4H-chromene-3-carbonitrile
CID 102204745

Frequently Asked Questions

What is the IUPAC name of 2,7-diamino-4-thiophen-3-yl-4H-chromene-3-carbonitrile?
The IUPAC name of 2,7-diamino-4-thiophen-3-yl-4H-chromene-3-carbonitrile (CID 2839508) is 2,7-diamino-4-thiophen-3-yl-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2,7-diamino-4-thiophen-3-yl-4H-chromene-3-carbonitrile?
The canonical SMILES for 2,7-diamino-4-thiophen-3-yl-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2cc(N)ccc2C1c1ccsc1.
What is the InChIKey of 2,7-diamino-4-thiophen-3-yl-4H-chromene-3-carbonitrile?
The InChIKey is PHLLNPFXPWAUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS/c15-6-11-13(8-3-4-19-7-8)10-2-1-9(16)5-12(10)18-14(11)17/h1-5,7,13H,16-17H2.
What are the key properties of 2,7-diamino-4-thiophen-3-yl-4H-chromene-3-carbonitrile?
2,7-diamino-4-thiophen-3-yl-4H-chromene-3-carbonitrile has a molecular weight of 269.33 g/mol, XLogP of 2.55, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diamino-4-thiophen-3-yl-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2839508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).