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

C19H25NO5S — CID 98233160

IUPAC(1S,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCc1cc(C(=O)OCC)c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)s1
InChIInChI=1S/C19H25NO5S/c1-3-5-12-9-13(19(24)25-4-2)17(26-12)20-16(21)14-10-6-7-11(8-10)15(14)18(22)23/h9-11,14-15H,3-8H2,1-2H3,(H,20,21)(H,22,23)/t10-,11-,14-,15-/m0/s1
InChIKeyWOOCFBXPGBHQIG-GVARAGBVSA-N
MW379.48 g/mol
LogP3.56
Rot. Bonds7

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

(1S,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98233160) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98233160
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Name(1S,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCc1cc(C(=O)OCC)c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)s1
InChIInChI=1S/C19H25NO5S/c1-3-5-12-9-13(19(24)25-4-2)17(26-12)20-16(21)14-10-6-7-11(8-10)15(14)18(22)23/h9-11,14-15H,3-8H2,1-2H3,(H,20,21)(H,22,23)/t10-,11-,14-,15-/m0/s1
InChIKeyWOOCFBXPGBHQIG-GVARAGBVSA-N
XLogP3.56
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98129183
(2R,3S)-3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27520804
(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98203693
(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
(2S,3R)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27519826
(2S,3S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27519828
3-[(5-ethyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 5091429
(1S,2S,3S,4R)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11906893
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
(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-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98296713

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 98233160) is (1S,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CCCc1cc(C(=O)OCC)c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)s1.
What is the InChIKey of (1S,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is WOOCFBXPGBHQIG-GVARAGBVSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-3-5-12-9-13(19(24)25-4-2)17(26-12)20-16(21)14-10-6-7-11(8-10)15(14)18(22)23/h9-11,14-15H,3-8H2,1-2H3,(H,20,21)(H,22,23)/t10-,11-,14-,15-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 379.48 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98233160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).