1-(1-benzothiophen-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea

C18H16N2O3S — CID 2811402

IUPAC1-(1-benzothiophen-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
SMILESO=C(Nc1ccc2c(c1)OCCCO2)Nc1cc2ccccc2s1
InChIInChI=1S/C18H16N2O3S/c21-18(20-17-10-12-4-1-2-5-16(12)24-17)19-13-6-7-14-15(11-13)23-9-3-8-22-14/h1-2,4-7,10-11H,3,8-9H2,(H2,19,20,21)
InChIKeyKPVHJUXWSJTZQZ-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.71
Rot. Bonds2

About 1-(1-benzothiophen-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea

1-(1-benzothiophen-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea (PubChem CID 2811402) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
PubChem CID2811402
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name1-(1-benzothiophen-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
SMILESO=C(Nc1ccc2c(c1)OCCCO2)Nc1cc2ccccc2s1
InChIInChI=1S/C18H16N2O3S/c21-18(20-17-10-12-4-1-2-5-16(12)24-17)19-13-6-7-14-15(11-13)23-9-3-8-22-14/h1-2,4-7,10-11H,3,8-9H2,(H2,19,20,21)
InChIKeyKPVHJUXWSJTZQZ-UHFFFAOYSA-N
XLogP4.71
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea?
The IUPAC name of 1-(1-benzothiophen-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea (CID 2811402) is 1-(1-benzothiophen-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea is O=C(Nc1ccc2c(c1)OCCCO2)Nc1cc2ccccc2s1.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea?
The InChIKey is KPVHJUXWSJTZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c21-18(20-17-10-12-4-1-2-5-16(12)24-17)19-13-6-7-14-15(11-13)23-9-3-8-22-14/h1-2,4-7,10-11H,3,8-9H2,(H2,19,20,21).
What are the key properties of 1-(1-benzothiophen-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea?
1-(1-benzothiophen-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea has a molecular weight of 340.40 g/mol, XLogP of 4.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea is sourced from PubChem (CID 2811402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).