N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine

C23H29NO3S — CID 3073933

IUPACN-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine
SMILESCOc1cccc2c1CC(NCCCCOc1cccc3c1SCCC3)CO2
InChIInChI=1S/C23H29NO3S/c1-25-20-9-5-10-21-19(20)15-18(16-27-21)24-12-2-3-13-26-22-11-4-7-17-8-6-14-28-23(17)22/h4-5,7,9-11,18,24H,2-3,6,8,12-16H2,1H3
InChIKeyPACAWKKVNLIRTM-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.49
Rot. Bonds8

About N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine

N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine (PubChem CID 3073933) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine
PubChem CID3073933
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC NameN-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine
SMILESCOc1cccc2c1CC(NCCCCOc1cccc3c1SCCC3)CO2
InChIInChI=1S/C23H29NO3S/c1-25-20-9-5-10-21-19(20)15-18(16-27-21)24-12-2-3-13-26-22-11-4-7-17-8-6-14-28-23(17)22/h4-5,7,9-11,18,24H,2-3,6,8,12-16H2,1H3
InChIKeyPACAWKKVNLIRTM-UHFFFAOYSA-N
XLogP4.49
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine?
The IUPAC name of N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine (CID 3073933) is N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine.
What is the SMILES notation for N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine?
The canonical SMILES for N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine is COc1cccc2c1CC(NCCCCOc1cccc3c1SCCC3)CO2.
What is the InChIKey of N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine?
The InChIKey is PACAWKKVNLIRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-25-20-9-5-10-21-19(20)15-18(16-27-21)24-12-2-3-13-26-22-11-4-7-17-8-6-14-28-23(17)22/h4-5,7,9-11,18,24H,2-3,6,8,12-16H2,1H3.
What are the key properties of N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine?
N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine has a molecular weight of 399.56 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine is sourced from PubChem (CID 3073933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).