7-[(1R,3R,5S)-2-[(3-methoxy-1-benzothiophene-7-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

C26H33NO4S — CID 54168155

IUPAC7-[(1R,3R,5S)-2-[(3-methoxy-1-benzothiophene-7-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCOc1csc2c(C(=O)NC3[C@H](CC=CCCCC(=O)O)C[C@H]4C[C@@H]3C4(C)C)cccc12
InChIInChI=1S/C26H33NO4S/c1-26(2)17-13-16(9-6-4-5-7-12-22(28)29)23(20(26)14-17)27-25(30)19-11-8-10-18-21(31-3)15-32-24(18)19/h4,6,8,10-11,15-17,20,23H,5,7,9,12-14H2,1-3H3,(H,27,30)(H,28,29)/t16-,17+,20+,23?/m1/s1
InChIKeyOTCFDTQWSOTTBL-KOWCTCFKSA-N
MW455.62 g/mol
LogP5.89
Rot. Bonds9

About 7-[(1R,3R,5S)-2-[(3-methoxy-1-benzothiophene-7-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

7-[(1R,3R,5S)-2-[(3-methoxy-1-benzothiophene-7-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (PubChem CID 54168155) has the molecular formula C26H33NO4S and a molecular weight of 455.62 g/mol. Its IUPAC name is 7-[(1R,3R,5S)-2-[(3-methoxy-1-benzothiophene-7-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,3R,5S)-2-[(3-methoxy-1-benzothiophene-7-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
PubChem CID54168155
Molecular FormulaC26H33NO4S
Molecular Weight455.62 g/mol
Exact Mass455.21
IUPAC Name7-[(1R,3R,5S)-2-[(3-methoxy-1-benzothiophene-7-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCOc1csc2c(C(=O)NC3[C@H](CC=CCCCC(=O)O)C[C@H]4C[C@@H]3C4(C)C)cccc12
InChIInChI=1S/C26H33NO4S/c1-26(2)17-13-16(9-6-4-5-7-12-22(28)29)23(20(26)14-17)27-25(30)19-11-8-10-18-21(31-3)15-32-24(18)19/h4,6,8,10-11,15-17,20,23H,5,7,9,12-14H2,1-3H3,(H,27,30)(H,28,29)/t16-,17+,20+,23?/m1/s1
InChIKeyOTCFDTQWSOTTBL-KOWCTCFKSA-N
XLogP5.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(1R,3R,5S)-2-[(3-methoxy-1-benzothiophene-7-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,3R,5S)-2-[(3-methoxy-1-benzothiophene-7-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,3R,5S)-2-[(3-methoxy-1-benzothiophene-7-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (CID 54168155) is 7-[(1R,3R,5S)-2-[(3-methoxy-1-benzothiophene-7-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,3R,5S)-2-[(3-methoxy-1-benzothiophene-7-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,3R,5S)-2-[(3-methoxy-1-benzothiophene-7-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is COc1csc2c(C(=O)NC3[C@H](CC=CCCCC(=O)O)C[C@H]4C[C@@H]3C4(C)C)cccc12.
What is the InChIKey of 7-[(1R,3R,5S)-2-[(3-methoxy-1-benzothiophene-7-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The InChIKey is OTCFDTQWSOTTBL-KOWCTCFKSA-N. The full InChI is InChI=1S/C26H33NO4S/c1-26(2)17-13-16(9-6-4-5-7-12-22(28)29)23(20(26)14-17)27-25(30)19-11-8-10-18-21(31-3)15-32-24(18)19/h4,6,8,10-11,15-17,20,23H,5,7,9,12-14H2,1-3H3,(H,27,30)(H,28,29)/t16-,17+,20+,23?/m1/s1.
What are the key properties of 7-[(1R,3R,5S)-2-[(3-methoxy-1-benzothiophene-7-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
7-[(1R,3R,5S)-2-[(3-methoxy-1-benzothiophene-7-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid has a molecular weight of 455.62 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,3R,5S)-2-[(3-methoxy-1-benzothiophene-7-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 54168155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).