(4S)-2,7-diamino-4-[5-(3,4-dichlorophenyl)furan-2-yl]-4H-chromene-3-carbonitrile

C20H13Cl2N3O2 — CID 40841906

IUPAC(4S)-2,7-diamino-4-[5-(3,4-dichlorophenyl)furan-2-yl]-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C20H13Cl2N3O2/c21-14-4-1-10(7-15(14)22)16-5-6-17(26-16)19-12-3-2-11(24)8-18(12)27-20(25)13(19)9-23/h1-8,19H,24-25H2/t19-/m0/s1
InChIKeyXQWUMHLUJXODRH-IBGZPJMESA-N
MW398.25 g/mol
LogP5.05
Rot. Bonds2

About (4S)-2,7-diamino-4-[5-(3,4-dichlorophenyl)furan-2-yl]-4H-chromene-3-carbonitrile

(4S)-2,7-diamino-4-[5-(3,4-dichlorophenyl)furan-2-yl]-4H-chromene-3-carbonitrile (PubChem CID 40841906) has the molecular formula C20H13Cl2N3O2 and a molecular weight of 398.25 g/mol. Its IUPAC name is (4S)-2,7-diamino-4-[5-(3,4-dichlorophenyl)furan-2-yl]-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2,7-diamino-4-[5-(3,4-dichlorophenyl)furan-2-yl]-4H-chromene-3-carbonitrile
PubChem CID40841906
Molecular FormulaC20H13Cl2N3O2
Molecular Weight398.25 g/mol
Exact Mass397.04
IUPAC Name(4S)-2,7-diamino-4-[5-(3,4-dichlorophenyl)furan-2-yl]-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C20H13Cl2N3O2/c21-14-4-1-10(7-15(14)22)16-5-6-17(26-16)19-12-3-2-11(24)8-18(12)27-20(25)13(19)9-23/h1-8,19H,24-25H2/t19-/m0/s1
InChIKeyXQWUMHLUJXODRH-IBGZPJMESA-N
XLogP5.05
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.25
LogP ≤ 55.05
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-(3,4-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-pyridin-4-yl-4H-chromene-3-carbonitrile
CID 749457
(4R)-2-amino-4-(3,4-dichlorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 766183
2,7-diamino-4-thiophen-3-yl-4H-chromene-3-carbonitrile
CID 2839508
(4R)-2,7-diamino-4-(4-tert-butylphenyl)-4H-chromene-3-carbonitrile
CID 40841853
(4S)-2,7-diamino-4-(3-iodophenyl)-4H-chromene-3-carbonitrile
CID 1243366
6-amino-4-[5-(3-chlorophenyl)furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3158963
2,7-diamino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-chromene-3-carbonitrile
CID 3168011
(4S)-2,7-diamino-4-cyclohexyl-4H-chromene-3-carbonitrile
CID 717008
(4S)-6-amino-4-[5-(4-chlorophenyl)furan-2-yl]-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1006238
(4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 51688662

Frequently Asked Questions

What is the IUPAC name of (4S)-2,7-diamino-4-[5-(3,4-dichlorophenyl)furan-2-yl]-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2,7-diamino-4-[5-(3,4-dichlorophenyl)furan-2-yl]-4H-chromene-3-carbonitrile (CID 40841906) is (4S)-2,7-diamino-4-[5-(3,4-dichlorophenyl)furan-2-yl]-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2,7-diamino-4-[5-(3,4-dichlorophenyl)furan-2-yl]-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2,7-diamino-4-[5-(3,4-dichlorophenyl)furan-2-yl]-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2cc(N)ccc2[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of (4S)-2,7-diamino-4-[5-(3,4-dichlorophenyl)furan-2-yl]-4H-chromene-3-carbonitrile?
The InChIKey is XQWUMHLUJXODRH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H13Cl2N3O2/c21-14-4-1-10(7-15(14)22)16-5-6-17(26-16)19-12-3-2-11(24)8-18(12)27-20(25)13(19)9-23/h1-8,19H,24-25H2/t19-/m0/s1.
What are the key properties of (4S)-2,7-diamino-4-[5-(3,4-dichlorophenyl)furan-2-yl]-4H-chromene-3-carbonitrile?
(4S)-2,7-diamino-4-[5-(3,4-dichlorophenyl)furan-2-yl]-4H-chromene-3-carbonitrile has a molecular weight of 398.25 g/mol, XLogP of 5.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,7-diamino-4-[5-(3,4-dichlorophenyl)furan-2-yl]-4H-chromene-3-carbonitrile is sourced from PubChem (CID 40841906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).