methyl 2-[4-[3-(1-benzothiophene-7-carbonylamino)-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate

C23H29NO3S2 — CID 20824639

IUPACmethyl 2-[4-[3-(1-benzothiophene-7-carbonylamino)-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate
SMILESCOC(=O)CSCCCCC1C2CCC(C2)C1NC(=O)c1cccc2ccsc12
InChIInChI=1S/C23H29NO3S2/c1-27-20(25)14-28-11-3-2-6-18-16-8-9-17(13-16)21(18)24-23(26)19-7-4-5-15-10-12-29-22(15)19/h4-5,7,10,12,16-18,21H,2-3,6,8-9,11,13-14H2,1H3,(H,24,26)
InChIKeyIBDQHXNOLCWUAJ-UHFFFAOYSA-N
MW431.62 g/mol
LogP5.12
Rot. Bonds9

About methyl 2-[4-[3-(1-benzothiophene-7-carbonylamino)-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate

methyl 2-[4-[3-(1-benzothiophene-7-carbonylamino)-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate (PubChem CID 20824639) has the molecular formula C23H29NO3S2 and a molecular weight of 431.62 g/mol. Its IUPAC name is methyl 2-[4-[3-(1-benzothiophene-7-carbonylamino)-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(1-benzothiophene-7-carbonylamino)-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate
PubChem CID20824639
Molecular FormulaC23H29NO3S2
Molecular Weight431.62 g/mol
Exact Mass431.16
IUPAC Namemethyl 2-[4-[3-(1-benzothiophene-7-carbonylamino)-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate
SMILESCOC(=O)CSCCCCC1C2CCC(C2)C1NC(=O)c1cccc2ccsc12
InChIInChI=1S/C23H29NO3S2/c1-27-20(25)14-28-11-3-2-6-18-16-8-9-17(13-16)21(18)24-23(26)19-7-4-5-15-10-12-29-22(15)19/h4-5,7,10,12,16-18,21H,2-3,6,8-9,11,13-14H2,1H3,(H,24,26)
InChIKeyIBDQHXNOLCWUAJ-UHFFFAOYSA-N
XLogP5.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(1-benzothiophene-7-carbonylamino)-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate?
The IUPAC name of methyl 2-[4-[3-(1-benzothiophene-7-carbonylamino)-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate (CID 20824639) is methyl 2-[4-[3-(1-benzothiophene-7-carbonylamino)-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[4-[3-(1-benzothiophene-7-carbonylamino)-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate?
The canonical SMILES for methyl 2-[4-[3-(1-benzothiophene-7-carbonylamino)-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate is COC(=O)CSCCCCC1C2CCC(C2)C1NC(=O)c1cccc2ccsc12.
What is the InChIKey of methyl 2-[4-[3-(1-benzothiophene-7-carbonylamino)-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate?
The InChIKey is IBDQHXNOLCWUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S2/c1-27-20(25)14-28-11-3-2-6-18-16-8-9-17(13-16)21(18)24-23(26)19-7-4-5-15-10-12-29-22(15)19/h4-5,7,10,12,16-18,21H,2-3,6,8-9,11,13-14H2,1H3,(H,24,26).
What are the key properties of methyl 2-[4-[3-(1-benzothiophene-7-carbonylamino)-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate?
methyl 2-[4-[3-(1-benzothiophene-7-carbonylamino)-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate has a molecular weight of 431.62 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(1-benzothiophene-7-carbonylamino)-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate is sourced from PubChem (CID 20824639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).