1-cyclopropyl-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-(thiophen-3-ylmethyl)urea

C19H21N3O3S — CID 126446156

IUPAC1-cyclopropyl-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-(thiophen-3-ylmethyl)urea
SMILESC[C@@H]1Oc2ccc(NC(=O)N(Cc3ccsc3)C3CC3)cc2N(C)C1=O
InChIInChI=1S/C19H21N3O3S/c1-12-18(23)21(2)16-9-14(3-6-17(16)25-12)20-19(24)22(15-4-5-15)10-13-7-8-26-11-13/h3,6-9,11-12,15H,4-5,10H2,1-2H3,(H,20,24)/t12-/m0/s1
InChIKeyUATHSGRDZVDWNQ-LBPRGKRZSA-N
MW371.46 g/mol
LogP3.69
Rot. Bonds4

About 1-cyclopropyl-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-(thiophen-3-ylmethyl)urea

1-cyclopropyl-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-(thiophen-3-ylmethyl)urea (PubChem CID 126446156) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-(thiophen-3-ylmethyl)urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-(thiophen-3-ylmethyl)urea
PubChem CID126446156
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name1-cyclopropyl-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-(thiophen-3-ylmethyl)urea
SMILESC[C@@H]1Oc2ccc(NC(=O)N(Cc3ccsc3)C3CC3)cc2N(C)C1=O
InChIInChI=1S/C19H21N3O3S/c1-12-18(23)21(2)16-9-14(3-6-17(16)25-12)20-19(24)22(15-4-5-15)10-13-7-8-26-11-13/h3,6-9,11-12,15H,4-5,10H2,1-2H3,(H,20,24)/t12-/m0/s1
InChIKeyUATHSGRDZVDWNQ-LBPRGKRZSA-N
XLogP3.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-cyclopropyl-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-(thiophen-3-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-(thiophen-3-ylmethyl)urea?
The IUPAC name of 1-cyclopropyl-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-(thiophen-3-ylmethyl)urea (CID 126446156) is 1-cyclopropyl-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-(thiophen-3-ylmethyl)urea.
What is the SMILES notation for 1-cyclopropyl-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-(thiophen-3-ylmethyl)urea?
The canonical SMILES for 1-cyclopropyl-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-(thiophen-3-ylmethyl)urea is C[C@@H]1Oc2ccc(NC(=O)N(Cc3ccsc3)C3CC3)cc2N(C)C1=O.
What is the InChIKey of 1-cyclopropyl-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-(thiophen-3-ylmethyl)urea?
The InChIKey is UATHSGRDZVDWNQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-12-18(23)21(2)16-9-14(3-6-17(16)25-12)20-19(24)22(15-4-5-15)10-13-7-8-26-11-13/h3,6-9,11-12,15H,4-5,10H2,1-2H3,(H,20,24)/t12-/m0/s1.
What are the key properties of 1-cyclopropyl-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-(thiophen-3-ylmethyl)urea?
1-cyclopropyl-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-(thiophen-3-ylmethyl)urea has a molecular weight of 371.46 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-(thiophen-3-ylmethyl)urea is sourced from PubChem (CID 126446156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).