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

C25H31NO4S — CID 59032823

IUPAC(Z)-7-[(1R,2S,3R,5S)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCC1(C)[C@H]2C[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@H](NC(=O)c1csc3ccc(O)cc13)C2
InChIInChI=1S/C25H31NO4S/c1-25(2)15-11-20(25)17(7-5-3-4-6-8-23(28)29)21(12-15)26-24(30)19-14-31-22-10-9-16(27)13-18(19)22/h3,5,9-10,13-15,17,20-21,27H,4,6-8,11-12H2,1-2H3,(H,26,30)(H,28,29)/b5-3-/t15-,17-,20+,21+/m0/s1
InChIKeyIAMBCHSEJSMFNI-WUBSPXKDSA-N
MW441.59 g/mol
LogP5.59
Rot. Bonds8

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

(Z)-7-[(1R,2S,3R,5S)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (PubChem CID 59032823) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is (Z)-7-[(1R,2S,3R,5S)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S,3R,5S)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
PubChem CID59032823
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC Name(Z)-7-[(1R,2S,3R,5S)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCC1(C)[C@H]2C[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@H](NC(=O)c1csc3ccc(O)cc13)C2
InChIInChI=1S/C25H31NO4S/c1-25(2)15-11-20(25)17(7-5-3-4-6-8-23(28)29)21(12-15)26-24(30)19-14-31-22-10-9-16(27)13-18(19)22/h3,5,9-10,13-15,17,20-21,27H,4,6-8,11-12H2,1-2H3,(H,26,30)(H,28,29)/b5-3-/t15-,17-,20+,21+/m0/s1
InChIKeyIAMBCHSEJSMFNI-WUBSPXKDSA-N
XLogP5.59
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 55.59
H-Bond Donors ≤ 53
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 (Z)-7-[(1R,2S,3R,5S)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid with MolForge

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Related Compounds

7-[(1S,2S,3R,5R)-3-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 91010112
7-[(1S,2R,3R,5R)-3-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 91431782
(Z)-7-[(1S,2R,3S,5R)-3-[(5-methoxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 59032819
(Z)-7-[(1S,2R,3R,5R)-2-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 59032840
7-[(1S,2R,5R)-6,6-dimethyl-3-[(2-methyl-1-benzothiophene-7-carbonyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 54211009
7-[(1R,2R,5S)-6,6-dimethyl-3-[(2-methyl-1-benzothiophene-7-carbonyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 54211008
(Z)-7-[(1S,2R,3R,5R)-6,6-dimethyl-3-[(4-phenylbenzoyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 11091552
(Z)-7-[(1R,2S,3S,4S)-3-[(5-fluoro-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 139882895
(Z)-7-[(1S,2S,3S,5R)-6,6-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 88651085
(Z)-7-[(2S,3S)-3-[[(2S)-2-hydroxy-3-phenylpropyl]amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 13195677
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
7-[(1S,2S,5R)-3-[(4-bromophenoxy)sulfinylamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 54256851

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S,3R,5S)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S,3R,5S)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (CID 59032823) is (Z)-7-[(1R,2S,3R,5S)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S,3R,5S)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S,3R,5S)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is CC1(C)[C@H]2C[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@H](NC(=O)c1csc3ccc(O)cc13)C2.
What is the InChIKey of (Z)-7-[(1R,2S,3R,5S)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The InChIKey is IAMBCHSEJSMFNI-WUBSPXKDSA-N. The full InChI is InChI=1S/C25H31NO4S/c1-25(2)15-11-20(25)17(7-5-3-4-6-8-23(28)29)21(12-15)26-24(30)19-14-31-22-10-9-16(27)13-18(19)22/h3,5,9-10,13-15,17,20-21,27H,4,6-8,11-12H2,1-2H3,(H,26,30)(H,28,29)/b5-3-/t15-,17-,20+,21+/m0/s1.
What are the key properties of (Z)-7-[(1R,2S,3R,5S)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
(Z)-7-[(1R,2S,3R,5S)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid has a molecular weight of 441.59 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2S,3R,5S)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 59032823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).