7-[(1R,2R,3R)-2-[4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-ynoic acid

C25H28O5S — CID 69062148

IUPAC7-[(1R,2R,3R)-2-[4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-ynoic acid
SMILESO=C(O)CCCC#CC[C@H]1C(=O)CC[C@@H](O)[C@@H]1C=CC(O)Cc1csc2ccccc12
InChIInChI=1S/C25H28O5S/c26-18(15-17-16-31-24-9-6-5-7-19(17)24)11-12-21-20(22(27)13-14-23(21)28)8-3-1-2-4-10-25(29)30/h5-7,9,11-12,16,18,20-21,23,26,28H,2,4,8,10,13-15H2,(H,29,30)/t18?,20-,21-,23-/m1/s1
InChIKeyUHCSSDXOIAZYFV-QNXWPOMSSA-N
MW440.56 g/mol
LogP3.97
Rot. Bonds8

About 7-[(1R,2R,3R)-2-[4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-ynoic acid

7-[(1R,2R,3R)-2-[4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-ynoic acid (PubChem CID 69062148) has the molecular formula C25H28O5S and a molecular weight of 440.56 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-[4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-ynoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-2-[4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-ynoic acid
PubChem CID69062148
Molecular FormulaC25H28O5S
Molecular Weight440.56 g/mol
Exact Mass440.17
IUPAC Name7-[(1R,2R,3R)-2-[4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-ynoic acid
SMILESO=C(O)CCCC#CC[C@H]1C(=O)CC[C@@H](O)[C@@H]1C=CC(O)Cc1csc2ccccc12
InChIInChI=1S/C25H28O5S/c26-18(15-17-16-31-24-9-6-5-7-19(17)24)11-12-21-20(22(27)13-14-23(21)28)8-3-1-2-4-10-25(29)30/h5-7,9,11-12,16,18,20-21,23,26,28H,2,4,8,10,13-15H2,(H,29,30)/t18?,20-,21-,23-/m1/s1
InChIKeyUHCSSDXOIAZYFV-QNXWPOMSSA-N
XLogP3.97
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[3-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-6-oxocyclohexyl]hept-5-ynoic acid
CID 11661261
7-[(1R,4S,5R)-5-[4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoic acid
CID 67311693
(E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid
CID 11531140
methyl 2-[3-[(1R,2S,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 10162884
8-[2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]oct-6-ynoic acid
CID 54369327
7-[2-oxo-5-(3-oxohex-1-enyl)cyclopentyl]hept-5-ynoic acid
CID 57257405
amino 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate
CID 58252437
(2S,3S,4S,5R)-6-[1-[(1R,2S,5R)-5-(6-carboxyhex-2-ynyl)-2-hydroxy-3,3-dimethyl-4-oxocyclopentyl]-5-(3-chloro-1-benzothiophen-2-yl)pent-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91060227
7-[(2R)-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid
CID 71126020
7-[(1R,2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 66876853
deuteriomethyl 7-[(1R,4S,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate
CID 91040842
1-(1-benzothiophen-3-yl)propan-2-ol
CID 63738111

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-2-[4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-ynoic acid?
The IUPAC name of 7-[(1R,2R,3R)-2-[4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-ynoic acid (CID 69062148) is 7-[(1R,2R,3R)-2-[4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-ynoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-2-[4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-ynoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-2-[4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-ynoic acid is O=C(O)CCCC#CC[C@H]1C(=O)CC[C@@H](O)[C@@H]1C=CC(O)Cc1csc2ccccc12.
What is the InChIKey of 7-[(1R,2R,3R)-2-[4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-ynoic acid?
The InChIKey is UHCSSDXOIAZYFV-QNXWPOMSSA-N. The full InChI is InChI=1S/C25H28O5S/c26-18(15-17-16-31-24-9-6-5-7-19(17)24)11-12-21-20(22(27)13-14-23(21)28)8-3-1-2-4-10-25(29)30/h5-7,9,11-12,16,18,20-21,23,26,28H,2,4,8,10,13-15H2,(H,29,30)/t18?,20-,21-,23-/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-2-[4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-ynoic acid?
7-[(1R,2R,3R)-2-[4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-ynoic acid has a molecular weight of 440.56 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-2-[4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-ynoic acid is sourced from PubChem (CID 69062148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).