2,7-diamino-4-(4-bromothiophen-2-yl)-4H-chromene-3-carbonitrile

C14H10BrN3OS — CID 2838747

IUPAC2,7-diamino-4-(4-bromothiophen-2-yl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2C1c1cc(Br)cs1
InChIInChI=1S/C14H10BrN3OS/c15-7-3-12(20-6-7)13-9-2-1-8(17)4-11(9)19-14(18)10(13)5-16/h1-4,6,13H,17-18H2
InChIKeyZZAJVZYTQGIFTB-UHFFFAOYSA-N
MW348.23 g/mol
LogP3.31
Rot. Bonds1

About 2,7-diamino-4-(4-bromothiophen-2-yl)-4H-chromene-3-carbonitrile

2,7-diamino-4-(4-bromothiophen-2-yl)-4H-chromene-3-carbonitrile (PubChem CID 2838747) has the molecular formula C14H10BrN3OS and a molecular weight of 348.23 g/mol. Its IUPAC name is 2,7-diamino-4-(4-bromothiophen-2-yl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2,7-diamino-4-(4-bromothiophen-2-yl)-4H-chromene-3-carbonitrile
PubChem CID2838747
Molecular FormulaC14H10BrN3OS
Molecular Weight348.23 g/mol
Exact Mass346.97
IUPAC Name2,7-diamino-4-(4-bromothiophen-2-yl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2C1c1cc(Br)cs1
InChIInChI=1S/C14H10BrN3OS/c15-7-3-12(20-6-7)13-9-2-1-8(17)4-11(9)19-14(18)10(13)5-16/h1-4,6,13H,17-18H2
InChIKeyZZAJVZYTQGIFTB-UHFFFAOYSA-N
XLogP3.31
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-diamino-4-(4-bromothiophen-2-yl)-4H-chromene-3-carbonitrile?
The IUPAC name of 2,7-diamino-4-(4-bromothiophen-2-yl)-4H-chromene-3-carbonitrile (CID 2838747) is 2,7-diamino-4-(4-bromothiophen-2-yl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2,7-diamino-4-(4-bromothiophen-2-yl)-4H-chromene-3-carbonitrile?
The canonical SMILES for 2,7-diamino-4-(4-bromothiophen-2-yl)-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2cc(N)ccc2C1c1cc(Br)cs1.
What is the InChIKey of 2,7-diamino-4-(4-bromothiophen-2-yl)-4H-chromene-3-carbonitrile?
The InChIKey is ZZAJVZYTQGIFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3OS/c15-7-3-12(20-6-7)13-9-2-1-8(17)4-11(9)19-14(18)10(13)5-16/h1-4,6,13H,17-18H2.
What are the key properties of 2,7-diamino-4-(4-bromothiophen-2-yl)-4H-chromene-3-carbonitrile?
2,7-diamino-4-(4-bromothiophen-2-yl)-4H-chromene-3-carbonitrile has a molecular weight of 348.23 g/mol, XLogP of 3.31, 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-(4-bromothiophen-2-yl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2838747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).