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

C16H20N2O5S — CID 98299959

IUPAC(1S,2R,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCc1cc(C(N)=O)c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3CC[C@@H]2O3)s1
InChIInChI=1S/C16H20N2O5S/c1-2-3-7-6-8(13(17)19)15(24-7)18-14(20)11-9-4-5-10(23-9)12(11)16(21)22/h6,9-12H,2-5H2,1H3,(H2,17,19)(H,18,20)(H,21,22)/t9-,10-,11-,12-/m0/s1
InChIKeyUHCVYUMZZUAAFU-BJDJZHNGSA-N
MW352.41 g/mol
LogP1.62
Rot. Bonds6

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

(1S,2R,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98299959) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98299959
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name(1S,2R,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCc1cc(C(N)=O)c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3CC[C@@H]2O3)s1
InChIInChI=1S/C16H20N2O5S/c1-2-3-7-6-8(13(17)19)15(24-7)18-14(20)11-9-4-5-10(23-9)12(11)16(21)22/h6,9-12H,2-5H2,1H3,(H2,17,19)(H,18,20)(H,21,22)/t9-,10-,11-,12-/m0/s1
InChIKeyUHCVYUMZZUAAFU-BJDJZHNGSA-N
XLogP1.62
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 98299959) is (1S,2R,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCCc1cc(C(N)=O)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,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is UHCVYUMZZUAAFU-BJDJZHNGSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-2-3-7-6-8(13(17)19)15(24-7)18-14(20)11-9-4-5-10(23-9)12(11)16(21)22/h6,9-12H,2-5H2,1H3,(H2,17,19)(H,18,20)(H,21,22)/t9-,10-,11-,12-/m0/s1.
What are the key properties of (1S,2R,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 352.41 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98299959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).