methyl 3-(cyclohexanecarbonylamino)-1-benzothiophene-2-carboxylate

C17H19NO3S — CID 3304756

IUPACmethyl 3-(cyclohexanecarbonylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)C1CCCCC1
InChIInChI=1S/C17H19NO3S/c1-21-17(20)15-14(12-9-5-6-10-13(12)22-15)18-16(19)11-7-3-2-4-8-11/h5-6,9-11H,2-4,7-8H2,1H3,(H,18,19)
InChIKeyQLXDHRSPQZRVSY-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.21
Rot. Bonds3

About methyl 3-(cyclohexanecarbonylamino)-1-benzothiophene-2-carboxylate

methyl 3-(cyclohexanecarbonylamino)-1-benzothiophene-2-carboxylate (PubChem CID 3304756) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is methyl 3-(cyclohexanecarbonylamino)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyclohexanecarbonylamino)-1-benzothiophene-2-carboxylate
PubChem CID3304756
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Namemethyl 3-(cyclohexanecarbonylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)C1CCCCC1
InChIInChI=1S/C17H19NO3S/c1-21-17(20)15-14(12-9-5-6-10-13(12)22-15)18-16(19)11-7-3-2-4-8-11/h5-6,9-11H,2-4,7-8H2,1H3,(H,18,19)
InChIKeyQLXDHRSPQZRVSY-UHFFFAOYSA-N
XLogP4.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclohexanecarbonylamino)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-(cyclohexanecarbonylamino)-1-benzothiophene-2-carboxylate (CID 3304756) is methyl 3-(cyclohexanecarbonylamino)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(cyclohexanecarbonylamino)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-(cyclohexanecarbonylamino)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1NC(=O)C1CCCCC1.
What is the InChIKey of methyl 3-(cyclohexanecarbonylamino)-1-benzothiophene-2-carboxylate?
The InChIKey is QLXDHRSPQZRVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-21-17(20)15-14(12-9-5-6-10-13(12)22-15)18-16(19)11-7-3-2-4-8-11/h5-6,9-11H,2-4,7-8H2,1H3,(H,18,19).
What are the key properties of methyl 3-(cyclohexanecarbonylamino)-1-benzothiophene-2-carboxylate?
methyl 3-(cyclohexanecarbonylamino)-1-benzothiophene-2-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclohexanecarbonylamino)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3304756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).