1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethyl]-3-[(3R,4S)-4-methoxyoxolan-3-yl]urea

C16H22N2O4S — CID 167918586

IUPAC1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethyl]-3-[(3R,4S)-4-methoxyoxolan-3-yl]urea
SMILESCO[C@@H]1COC[C@H]1NC(=O)NCCC1CSc2ccccc2O1
InChIInChI=1S/C16H22N2O4S/c1-20-14-9-21-8-12(14)18-16(19)17-7-6-11-10-23-15-5-3-2-4-13(15)22-11/h2-5,11-12,14H,6-10H2,1H3,(H2,17,18,19)/t11?,12-,14-/m1/s1
InChIKeyKKOYZUYXVCIEKG-JWCMVYSZSA-N
MW338.43 g/mol
LogP1.64
Rot. Bonds5

About 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethyl]-3-[(3R,4S)-4-methoxyoxolan-3-yl]urea

1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethyl]-3-[(3R,4S)-4-methoxyoxolan-3-yl]urea (PubChem CID 167918586) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethyl]-3-[(3R,4S)-4-methoxyoxolan-3-yl]urea.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethyl]-3-[(3R,4S)-4-methoxyoxolan-3-yl]urea
PubChem CID167918586
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethyl]-3-[(3R,4S)-4-methoxyoxolan-3-yl]urea
SMILESCO[C@@H]1COC[C@H]1NC(=O)NCCC1CSc2ccccc2O1
InChIInChI=1S/C16H22N2O4S/c1-20-14-9-21-8-12(14)18-16(19)17-7-6-11-10-23-15-5-3-2-4-13(15)22-11/h2-5,11-12,14H,6-10H2,1H3,(H2,17,18,19)/t11?,12-,14-/m1/s1
InChIKeyKKOYZUYXVCIEKG-JWCMVYSZSA-N
XLogP1.64
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethyl]-3-[(3R,4S)-4-methoxyoxolan-3-yl]urea?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethyl]-3-[(3R,4S)-4-methoxyoxolan-3-yl]urea (CID 167918586) is 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethyl]-3-[(3R,4S)-4-methoxyoxolan-3-yl]urea.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethyl]-3-[(3R,4S)-4-methoxyoxolan-3-yl]urea?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethyl]-3-[(3R,4S)-4-methoxyoxolan-3-yl]urea is CO[C@@H]1COC[C@H]1NC(=O)NCCC1CSc2ccccc2O1.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethyl]-3-[(3R,4S)-4-methoxyoxolan-3-yl]urea?
The InChIKey is KKOYZUYXVCIEKG-JWCMVYSZSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-20-14-9-21-8-12(14)18-16(19)17-7-6-11-10-23-15-5-3-2-4-13(15)22-11/h2-5,11-12,14H,6-10H2,1H3,(H2,17,18,19)/t11?,12-,14-/m1/s1.
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethyl]-3-[(3R,4S)-4-methoxyoxolan-3-yl]urea?
1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethyl]-3-[(3R,4S)-4-methoxyoxolan-3-yl]urea has a molecular weight of 338.43 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethyl]-3-[(3R,4S)-4-methoxyoxolan-3-yl]urea is sourced from PubChem (CID 167918586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).