[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

C17H16N2O4S — CID 7619278

IUPAC[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc2c(s1)-c1ccccc1CC2)C(=O)NC(N)=O
InChIInChI=1S/C17H16N2O4S/c1-9(15(20)19-17(18)22)23-16(21)13-8-11-7-6-10-4-2-3-5-12(10)14(11)24-13/h2-5,8-9H,6-7H2,1H3,(H3,18,19,20,22)/t9-/m1/s1
InChIKeyJUJKWBZNBFVQGA-SECBINFHSA-N
MW344.39 g/mol
LogP2.25
Rot. Bonds3

About [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (PubChem CID 7619278) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
PubChem CID7619278
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc2c(s1)-c1ccccc1CC2)C(=O)NC(N)=O
InChIInChI=1S/C17H16N2O4S/c1-9(15(20)19-17(18)22)23-16(21)13-8-11-7-6-10-4-2-3-5-12(10)14(11)24-13/h2-5,8-9H,6-7H2,1H3,(H3,18,19,20,22)/t9-/m1/s1
InChIKeyJUJKWBZNBFVQGA-SECBINFHSA-N
XLogP2.25
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623223
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253138
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 8943685
methyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate
CID 60618704
2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide
CID 134024021
[2-(4-acetamidoanilino)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 16512729
N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 8701361
4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 2826309
N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 1490444
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652335
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 8943601
1-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-propan-2-ylthiourea
CID 24559600

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The IUPAC name of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (CID 7619278) is [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is C[C@@H](OC(=O)c1cc2c(s1)-c1ccccc1CC2)C(=O)NC(N)=O.
What is the InChIKey of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The InChIKey is JUJKWBZNBFVQGA-SECBINFHSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-9(15(20)19-17(18)22)23-16(21)13-8-11-7-6-10-4-2-3-5-12(10)14(11)24-13/h2-5,8-9H,6-7H2,1H3,(H3,18,19,20,22)/t9-/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 7619278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).