3-[(2,5-dichlorothiophen-3-yl)methyl]-1-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-1-methylurea

C11H15Cl2N3O2S — CID 154796041

IUPAC3-[(2,5-dichlorothiophen-3-yl)methyl]-1-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-1-methylurea
SMILESCN(C(=O)NCc1cc(Cl)sc1Cl)[C@H]1CNC[C@@H]1O
InChIInChI=1S/C11H15Cl2N3O2S/c1-16(7-4-14-5-8(7)17)11(18)15-3-6-2-9(12)19-10(6)13/h2,7-8,14,17H,3-5H2,1H3,(H,15,18)/t7-,8-/m0/s1
InChIKeyGXICULPJFMLXEN-YUMQZZPRSA-N
MW324.23 g/mol
LogP1.53
Rot. Bonds3

About 3-[(2,5-dichlorothiophen-3-yl)methyl]-1-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-1-methylurea

3-[(2,5-dichlorothiophen-3-yl)methyl]-1-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-1-methylurea (PubChem CID 154796041) has the molecular formula C11H15Cl2N3O2S and a molecular weight of 324.23 g/mol. Its IUPAC name is 3-[(2,5-dichlorothiophen-3-yl)methyl]-1-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-1-methylurea.

Molecular Properties

Compound Name3-[(2,5-dichlorothiophen-3-yl)methyl]-1-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-1-methylurea
PubChem CID154796041
Molecular FormulaC11H15Cl2N3O2S
Molecular Weight324.23 g/mol
Exact Mass323.03
IUPAC Name3-[(2,5-dichlorothiophen-3-yl)methyl]-1-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-1-methylurea
SMILESCN(C(=O)NCc1cc(Cl)sc1Cl)[C@H]1CNC[C@@H]1O
InChIInChI=1S/C11H15Cl2N3O2S/c1-16(7-4-14-5-8(7)17)11(18)15-3-6-2-9(12)19-10(6)13/h2,7-8,14,17H,3-5H2,1H3,(H,15,18)/t7-,8-/m0/s1
InChIKeyGXICULPJFMLXEN-YUMQZZPRSA-N
XLogP1.53
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorothiophen-3-yl)methyl]-1-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-1-methylurea?
The IUPAC name of 3-[(2,5-dichlorothiophen-3-yl)methyl]-1-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-1-methylurea (CID 154796041) is 3-[(2,5-dichlorothiophen-3-yl)methyl]-1-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-1-methylurea.
What is the SMILES notation for 3-[(2,5-dichlorothiophen-3-yl)methyl]-1-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-1-methylurea?
The canonical SMILES for 3-[(2,5-dichlorothiophen-3-yl)methyl]-1-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-1-methylurea is CN(C(=O)NCc1cc(Cl)sc1Cl)[C@H]1CNC[C@@H]1O.
What is the InChIKey of 3-[(2,5-dichlorothiophen-3-yl)methyl]-1-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-1-methylurea?
The InChIKey is GXICULPJFMLXEN-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H15Cl2N3O2S/c1-16(7-4-14-5-8(7)17)11(18)15-3-6-2-9(12)19-10(6)13/h2,7-8,14,17H,3-5H2,1H3,(H,15,18)/t7-,8-/m0/s1.
What are the key properties of 3-[(2,5-dichlorothiophen-3-yl)methyl]-1-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-1-methylurea?
3-[(2,5-dichlorothiophen-3-yl)methyl]-1-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-1-methylurea has a molecular weight of 324.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorothiophen-3-yl)methyl]-1-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-1-methylurea is sourced from PubChem (CID 154796041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).