(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C18H23NO6S — CID 98203693

IUPAC(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCc1cc(C(=O)OCC)c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3CC[C@@H]2O3)s1
InChIInChI=1S/C18H23NO6S/c1-3-5-9-8-10(18(23)24-4-2)16(26-9)19-15(20)13-11-6-7-12(25-11)14(13)17(21)22/h8,11-14H,3-7H2,1-2H3,(H,19,20)(H,21,22)/t11-,12-,13+,14-/m0/s1
InChIKeyWZHXSPWZDFLGBW-FQUUOJAGSA-N
MW381.45 g/mol
LogP2.69
Rot. Bonds7

About (1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98203693) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98203693
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Name(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCc1cc(C(=O)OCC)c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3CC[C@@H]2O3)s1
InChIInChI=1S/C18H23NO6S/c1-3-5-9-8-10(18(23)24-4-2)16(26-9)19-15(20)13-11-6-7-12(25-11)14(13)17(21)22/h8,11-14H,3-7H2,1-2H3,(H,19,20)(H,21,22)/t11-,12-,13+,14-/m0/s1
InChIKeyWZHXSPWZDFLGBW-FQUUOJAGSA-N
XLogP2.69
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,2R,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299959
(1S,2R,3S,4R)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51706145
(1S,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98233160
(1S,2S,3R,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 98202740
(1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100702878
ethyl 2-(cyclohexanecarbonylamino)-5-propylthiophene-3-carboxylate
CID 46095143
(1S,6R)-6-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 995593
(2R,3S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27520804
(1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
CID 18555105
(1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98129183
(2S,3S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27519828
(2S,3R)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27519826

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 98203693) is (1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCCc1cc(C(=O)OCC)c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3CC[C@@H]2O3)s1.
What is the InChIKey of (1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is WZHXSPWZDFLGBW-FQUUOJAGSA-N. The full InChI is InChI=1S/C18H23NO6S/c1-3-5-9-8-10(18(23)24-4-2)16(26-9)19-15(20)13-11-6-7-12(25-11)14(13)17(21)22/h8,11-14H,3-7H2,1-2H3,(H,19,20)(H,21,22)/t11-,12-,13+,14-/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 381.45 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98203693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).