3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine

C29H31NO3S — CID 142351178

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine
SMILESCCCC(CC)Oc1ccc(C2=C(c3ccc4c(c3)OCCO4)CSc3cc(N)ccc32)cc1
InChIInChI=1S/C29H31NO3S/c1-3-5-22(4-2)33-23-10-6-19(7-11-23)29-24-12-9-21(30)17-28(24)34-18-25(29)20-8-13-26-27(16-20)32-15-14-31-26/h6-13,16-17,22H,3-5,14-15,18,30H2,1-2H3
InChIKeySNQHGQPCUZPIGL-UHFFFAOYSA-N
MW473.64 g/mol
LogP7.06
Rot. Bonds7

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine (PubChem CID 142351178) has the molecular formula C29H31NO3S and a molecular weight of 473.64 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine
PubChem CID142351178
Molecular FormulaC29H31NO3S
Molecular Weight473.64 g/mol
Exact Mass473.20
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine
SMILESCCCC(CC)Oc1ccc(C2=C(c3ccc4c(c3)OCCO4)CSc3cc(N)ccc32)cc1
InChIInChI=1S/C29H31NO3S/c1-3-5-22(4-2)33-23-10-6-19(7-11-23)29-24-12-9-21(30)17-28(24)34-18-25(29)20-8-13-26-27(16-20)32-15-14-31-26/h6-13,16-17,22H,3-5,14-15,18,30H2,1-2H3
InChIKeySNQHGQPCUZPIGL-UHFFFAOYSA-N
XLogP7.06
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine (CID 142351178) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine is CCCC(CC)Oc1ccc(C2=C(c3ccc4c(c3)OCCO4)CSc3cc(N)ccc32)cc1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine?
The InChIKey is SNQHGQPCUZPIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3S/c1-3-5-22(4-2)33-23-10-6-19(7-11-23)29-24-12-9-21(30)17-28(24)34-18-25(29)20-8-13-26-27(16-20)32-15-14-31-26/h6-13,16-17,22H,3-5,14-15,18,30H2,1-2H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine has a molecular weight of 473.64 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromen-7-amine is sourced from PubChem (CID 142351178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).