2,7-diamino-4-(5-bromothiophen-2-yl)-4H-chromene-3-carbonitrile

C14H10BrN3OS — CID 2839487

IUPAC2,7-diamino-4-(5-bromothiophen-2-yl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2C1c1ccc(Br)s1
InChIInChI=1S/C14H10BrN3OS/c15-12-4-3-11(20-12)13-8-2-1-7(17)5-10(8)19-14(18)9(13)6-16/h1-5,13H,17-18H2
InChIKeyXTEDNZLRWWMLHU-UHFFFAOYSA-N
MW348.23 g/mol
LogP3.31
Rot. Bonds1

About 2,7-diamino-4-(5-bromothiophen-2-yl)-4H-chromene-3-carbonitrile

2,7-diamino-4-(5-bromothiophen-2-yl)-4H-chromene-3-carbonitrile (PubChem CID 2839487) has the molecular formula C14H10BrN3OS and a molecular weight of 348.23 g/mol. Its IUPAC name is 2,7-diamino-4-(5-bromothiophen-2-yl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2,7-diamino-4-(5-bromothiophen-2-yl)-4H-chromene-3-carbonitrile
PubChem CID2839487
Molecular FormulaC14H10BrN3OS
Molecular Weight348.23 g/mol
Exact Mass346.97
IUPAC Name2,7-diamino-4-(5-bromothiophen-2-yl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2C1c1ccc(Br)s1
InChIInChI=1S/C14H10BrN3OS/c15-12-4-3-11(20-12)13-8-2-1-7(17)5-10(8)19-14(18)9(13)6-16/h1-5,13H,17-18H2
InChIKeyXTEDNZLRWWMLHU-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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Related Compounds

2,7-diamino-4-(3-bromophenyl)-4H-chromene-3-carbonitrile
CID 2839401
2-amino-7-(dimethylamino)-4-thiophen-2-yl-4H-chromene-3-carbonitrile
CID 2844720
2,7-diamino-4-(4-bromo-2-thienyl)-4H-chromene-3-carbonitrile
CID 2838747
2-amino-4-(4-bromothiophen-2-yl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 3500695
2,7-diamino-4-(3-thienyl)-4H-chromene-3-carbonitrile
CID 2839508
2,7-diamino-4-(thiophen-2-yl)-4H-chromene-3-carbonitrile
CID 2835540
2,7-diamino-4-[4-(methylsulfanyl)phenyl]-4H-chromene-3-carbonitrile
CID 2838879
2,7-diamino-4-(2-bromophenyl)-4H-chromene-3-carbonitrile
CID 2839264
7-Amino-2-imino-4-thiophen-2-yl-3,4-dihydrochromene-3-carbonitrile
CID 123783518
4-[(5-Bromothiophen-2-yl)methyl]-3,5-dimethoxyaniline
CID 135038794
5-(4-Amino-2-(2,2,2-trifluoroethoxy)phenyl)thiophene-2-carbonitrile
CID 172651046
2,7-diamino-4-(4-bromophenyl)-4H-chromene-3-carbonitrile
CID 2838965

Frequently Asked Questions

What is the IUPAC name of 2,7-diamino-4-(5-bromothiophen-2-yl)-4H-chromene-3-carbonitrile?
The IUPAC name of 2,7-diamino-4-(5-bromothiophen-2-yl)-4H-chromene-3-carbonitrile (CID 2839487) is 2,7-diamino-4-(5-bromothiophen-2-yl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2,7-diamino-4-(5-bromothiophen-2-yl)-4H-chromene-3-carbonitrile?
The canonical SMILES for 2,7-diamino-4-(5-bromothiophen-2-yl)-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2cc(N)ccc2C1c1ccc(Br)s1.
What is the InChIKey of 2,7-diamino-4-(5-bromothiophen-2-yl)-4H-chromene-3-carbonitrile?
The InChIKey is XTEDNZLRWWMLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3OS/c15-12-4-3-11(20-12)13-8-2-1-7(17)5-10(8)19-14(18)9(13)6-16/h1-5,13H,17-18H2.
What are the key properties of 2,7-diamino-4-(5-bromothiophen-2-yl)-4H-chromene-3-carbonitrile?
2,7-diamino-4-(5-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-(5-bromothiophen-2-yl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2839487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).