methyl 2-[(3-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H17ClN2O3S — CID 601784

IUPACmethyl 2-[(3-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CCCC2
InChIInChI=1S/C17H17ClN2O3S/c1-23-16(21)14-12-7-2-3-8-13(12)24-15(14)20-17(22)19-11-6-4-5-10(18)9-11/h4-6,9H,2-3,7-8H2,1H3,(H2,19,20,22)
InChIKeyALNNRTDZTKNXBV-UHFFFAOYSA-N
MW364.85 g/mol
LogP4.71
Rot. Bonds3

About methyl 2-[(3-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(3-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 601784) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is methyl 2-[(3-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID601784
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Namemethyl 2-[(3-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CCCC2
InChIInChI=1S/C17H17ClN2O3S/c1-23-16(21)14-12-7-2-3-8-13(12)24-15(14)20-17(22)19-11-6-4-5-10(18)9-11/h4-6,9H,2-3,7-8H2,1H3,(H2,19,20,22)
InChIKeyALNNRTDZTKNXBV-UHFFFAOYSA-N
XLogP4.71
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 601784) is methyl 2-[(3-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[(3-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ALNNRTDZTKNXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-23-16(21)14-12-7-2-3-8-13(12)24-15(14)20-17(22)19-11-6-4-5-10(18)9-11/h4-6,9H,2-3,7-8H2,1H3,(H2,19,20,22).
What are the key properties of methyl 2-[(3-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(3-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 364.85 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 601784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).