methyl 4-(carbamoylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate

C13H14N2O3S — CID 67175732

IUPACmethyl 4-(carbamoylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C(NC(N)=O)CC(c2ccccc2)S1
InChIInChI=1S/C13H14N2O3S/c1-18-12(16)11-9(15-13(14)17)7-10(19-11)8-5-3-2-4-6-8/h2-6,10H,7H2,1H3,(H3,14,15,17)
InChIKeyDCAISRIIAZTHFQ-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.92
Rot. Bonds3

About methyl 4-(carbamoylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate

methyl 4-(carbamoylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate (PubChem CID 67175732) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl 4-(carbamoylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(carbamoylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate
PubChem CID67175732
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Namemethyl 4-(carbamoylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C(NC(N)=O)CC(c2ccccc2)S1
InChIInChI=1S/C13H14N2O3S/c1-18-12(16)11-9(15-13(14)17)7-10(19-11)8-5-3-2-4-6-8/h2-6,10H,7H2,1H3,(H3,14,15,17)
InChIKeyDCAISRIIAZTHFQ-UHFFFAOYSA-N
XLogP1.92
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(carbamoylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate?
The IUPAC name of methyl 4-(carbamoylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate (CID 67175732) is methyl 4-(carbamoylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate.
What is the SMILES notation for methyl 4-(carbamoylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate?
The canonical SMILES for methyl 4-(carbamoylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate is COC(=O)C1=C(NC(N)=O)CC(c2ccccc2)S1.
What is the InChIKey of methyl 4-(carbamoylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate?
The InChIKey is DCAISRIIAZTHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-18-12(16)11-9(15-13(14)17)7-10(19-11)8-5-3-2-4-6-8/h2-6,10H,7H2,1H3,(H3,14,15,17).
What are the key properties of methyl 4-(carbamoylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate?
methyl 4-(carbamoylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate has a molecular weight of 278.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(carbamoylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate is sourced from PubChem (CID 67175732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).