(4R)-6-fluoro-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

C17H15FN2O4S — CID 95380317

IUPAC(4R)-6-fluoro-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=[N+]([O-])c1cc2c(cc1CN[C@@H]1CCSc3ccc(F)cc31)OCO2
InChIInChI=1S/C17H15FN2O4S/c18-11-1-2-17-12(6-11)13(3-4-25-17)19-8-10-5-15-16(24-9-23-15)7-14(10)20(21)22/h1-2,5-7,13,19H,3-4,8-9H2/t13-/m1/s1
InChIKeyDKEOIWIVRPNDRC-CYBMUJFWSA-N
MW362.38 g/mol
LogP3.79
Rot. Bonds4

About (4R)-6-fluoro-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

(4R)-6-fluoro-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 95380317) has the molecular formula C17H15FN2O4S and a molecular weight of 362.38 g/mol. Its IUPAC name is (4R)-6-fluoro-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name(4R)-6-fluoro-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID95380317
Molecular FormulaC17H15FN2O4S
Molecular Weight362.38 g/mol
Exact Mass362.07
IUPAC Name(4R)-6-fluoro-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=[N+]([O-])c1cc2c(cc1CN[C@@H]1CCSc3ccc(F)cc31)OCO2
InChIInChI=1S/C17H15FN2O4S/c18-11-1-2-17-12(6-11)13(3-4-25-17)19-8-10-5-15-16(24-9-23-15)7-14(10)20(21)22/h1-2,5-7,13,19H,3-4,8-9H2/t13-/m1/s1
InChIKeyDKEOIWIVRPNDRC-CYBMUJFWSA-N
XLogP3.79
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (4R)-6-fluoro-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of (4R)-6-fluoro-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 95380317) is (4R)-6-fluoro-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for (4R)-6-fluoro-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for (4R)-6-fluoro-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is O=[N+]([O-])c1cc2c(cc1CN[C@@H]1CCSc3ccc(F)cc31)OCO2.
What is the InChIKey of (4R)-6-fluoro-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is DKEOIWIVRPNDRC-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H15FN2O4S/c18-11-1-2-17-12(6-11)13(3-4-25-17)19-8-10-5-15-16(24-9-23-15)7-14(10)20(21)22/h1-2,5-7,13,19H,3-4,8-9H2/t13-/m1/s1.
What are the key properties of (4R)-6-fluoro-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
(4R)-6-fluoro-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 362.38 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-fluoro-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 95380317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).