propan-2-yl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate

C12H15ClN2O4S — CID 17372687

IUPACpropan-2-yl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
SMILESCc1c(C(N)=O)sc(NC(=O)CCl)c1C(=O)OC(C)C
InChIInChI=1S/C12H15ClN2O4S/c1-5(2)19-12(18)8-6(3)9(10(14)17)20-11(8)15-7(16)4-13/h5H,4H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyDSTBGLVEFJOELM-UHFFFAOYSA-N
MW318.78 g/mol
LogP1.90
Rot. Bonds5

About propan-2-yl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate

propan-2-yl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate (PubChem CID 17372687) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is propan-2-yl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
PubChem CID17372687
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Namepropan-2-yl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
SMILESCc1c(C(N)=O)sc(NC(=O)CCl)c1C(=O)OC(C)C
InChIInChI=1S/C12H15ClN2O4S/c1-5(2)19-12(18)8-6(3)9(10(14)17)20-11(8)15-7(16)4-13/h5H,4H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyDSTBGLVEFJOELM-UHFFFAOYSA-N
XLogP1.90
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2393517
propan-2-yl 5-carbamoyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17375376
propan-2-yl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841124
propan-2-yl 5-carbamoyl-2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-4-methylthiophene-3-carboxylate
CID 3342100
propan-2-yl 5-carbamoyl-4-methyl-2-[3-(5-methylpyrazol-1-yl)propanoylamino]thiophene-3-carboxylate
CID 19569839
propan-2-yl 5-carbamoyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 17266498
propan-2-yl 5-carbamoyl-2-[(3,5-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1225232
propan-2-yl 5-carbamoyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 19474812
propan-2-yl 4-carbamoyl-3-methyl-5-(methylamino)thiophene-2-carboxylate
CID 143196362
propan-2-yl 5-carbamoyl-2-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19533651
propan-2-yl 5-carbamoyl-4-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 19474529
propan-2-yl 5-carbamoyl-4-methyl-2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22199968

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of propan-2-yl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate (CID 17372687) is propan-2-yl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate is Cc1c(C(N)=O)sc(NC(=O)CCl)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate?
The InChIKey is DSTBGLVEFJOELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c1-5(2)19-12(18)8-6(3)9(10(14)17)20-11(8)15-7(16)4-13/h5H,4H2,1-3H3,(H2,14,17)(H,15,16).
What are the key properties of propan-2-yl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate?
propan-2-yl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate has a molecular weight of 318.78 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17372687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).