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

C25H31NO3S — CID 91010112

IUPAC7-[(1S,2S,3R,5R)-3-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCC1(C)[C@H]2C[C@@H](NC(=O)c3csc4ccccc34)[C@@H](CC=CCCCC(=O)O)[C@@H]1C2
InChIInChI=1S/C25H31NO3S/c1-25(2)16-13-20(25)18(10-5-3-4-6-12-23(27)28)21(14-16)26-24(29)19-15-30-22-11-8-7-9-17(19)22/h3,5,7-9,11,15-16,18,20-21H,4,6,10,12-14H2,1-2H3,(H,26,29)(H,27,28)/t16-,18+,20+,21-/m1/s1
InChIKeyKCPWNTCCXPFKNE-GKBFQHABSA-N
MW425.59 g/mol
LogP5.88
Rot. Bonds8

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

7-[(1S,2S,3R,5R)-3-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (PubChem CID 91010112) has the molecular formula C25H31NO3S and a molecular weight of 425.59 g/mol. Its IUPAC name is 7-[(1S,2S,3R,5R)-3-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1S,2S,3R,5R)-3-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
PubChem CID91010112
Molecular FormulaC25H31NO3S
Molecular Weight425.59 g/mol
Exact Mass425.20
IUPAC Name7-[(1S,2S,3R,5R)-3-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCC1(C)[C@H]2C[C@@H](NC(=O)c3csc4ccccc34)[C@@H](CC=CCCCC(=O)O)[C@@H]1C2
InChIInChI=1S/C25H31NO3S/c1-25(2)16-13-20(25)18(10-5-3-4-6-12-23(27)28)21(14-16)26-24(29)19-15-30-22-11-8-7-9-17(19)22/h3,5,7-9,11,15-16,18,20-21H,4,6,10,12-14H2,1-2H3,(H,26,29)(H,27,28)/t16-,18+,20+,21-/m1/s1
InChIKeyKCPWNTCCXPFKNE-GKBFQHABSA-N
XLogP5.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

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-[(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
(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)-6,6-dimethyl-3-[(4-phenylbenzoyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 11091552
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)-2-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 59032840
(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
2-[(1R,2R,3R,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol;1-benzothiophene-3-carboxylic acid;methoxymethane;methyl (Z)-7-[(1R,2R,3S,5S)-2-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate
CID 159007093
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
(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

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,3R,5R)-3-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The IUPAC name of 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) is 7-[(1S,2S,3R,5R)-3-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1S,2S,3R,5R)-3-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1S,2S,3R,5R)-3-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is CC1(C)[C@H]2C[C@@H](NC(=O)c3csc4ccccc34)[C@@H](CC=CCCCC(=O)O)[C@@H]1C2.
What is the InChIKey of 7-[(1S,2S,3R,5R)-3-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The InChIKey is KCPWNTCCXPFKNE-GKBFQHABSA-N. The full InChI is InChI=1S/C25H31NO3S/c1-25(2)16-13-20(25)18(10-5-3-4-6-12-23(27)28)21(14-16)26-24(29)19-15-30-22-11-8-7-9-17(19)22/h3,5,7-9,11,15-16,18,20-21H,4,6,10,12-14H2,1-2H3,(H,26,29)(H,27,28)/t16-,18+,20+,21-/m1/s1.
What are the key properties of 7-[(1S,2S,3R,5R)-3-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
7-[(1S,2S,3R,5R)-3-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid has a molecular weight of 425.59 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,3R,5R)-3-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 91010112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).