6-chloro-N-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

C14H13ClN2O3S — CID 43786666

IUPAC6-chloro-N-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=[N+]([O-])c1ccc(CNC2CCSc3ccc(Cl)cc32)o1
InChIInChI=1S/C14H13ClN2O3S/c15-9-1-3-13-11(7-9)12(5-6-21-13)16-8-10-2-4-14(20-10)17(18)19/h1-4,7,12,16H,5-6,8H2
InChIKeyPQVVKQUILVVWJD-UHFFFAOYSA-N
MW324.79 g/mol
LogP4.17
Rot. Bonds4

About 6-chloro-N-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

6-chloro-N-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43786666) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 6-chloro-N-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43786666
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name6-chloro-N-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=[N+]([O-])c1ccc(CNC2CCSc3ccc(Cl)cc32)o1
InChIInChI=1S/C14H13ClN2O3S/c15-9-1-3-13-11(7-9)12(5-6-21-13)16-8-10-2-4-14(20-10)17(18)19/h1-4,7,12,16H,5-6,8H2
InChIKeyPQVVKQUILVVWJD-UHFFFAOYSA-N
XLogP4.17
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-chloro-N-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 43786666) is 6-chloro-N-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-chloro-N-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-chloro-N-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is O=[N+]([O-])c1ccc(CNC2CCSc3ccc(Cl)cc32)o1.
What is the InChIKey of 6-chloro-N-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is PQVVKQUILVVWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c15-9-1-3-13-11(7-9)12(5-6-21-13)16-8-10-2-4-14(20-10)17(18)19/h1-4,7,12,16H,5-6,8H2.
What are the key properties of 6-chloro-N-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
6-chloro-N-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 324.79 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43786666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).