(2S,3S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid

C18H24N2O4S — CID 27519828

IUPAC(2S,3S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCCCc1cc(C(N)=O)c(NC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)s1
InChIInChI=1S/C18H24N2O4S/c1-2-3-11-8-12(15(19)21)17(25-11)20-16(22)13-9-4-6-10(7-5-9)14(13)18(23)24/h8-10,13-14H,2-7H2,1H3,(H2,19,21)(H,20,22)(H,23,24)/t9?,10?,13-,14-/m0/s1
InChIKeyFXFNZVXJGPCMNV-FMPDERDJSA-N
MW364.47 g/mol
LogP2.88
Rot. Bonds6

About (2S,3S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 27519828) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is (2S,3S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID27519828
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name(2S,3S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCCCc1cc(C(N)=O)c(NC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)s1
InChIInChI=1S/C18H24N2O4S/c1-2-3-11-8-12(15(19)21)17(25-11)20-16(22)13-9-4-6-10(7-5-9)14(13)18(23)24/h8-10,13-14H,2-7H2,1H3,(H2,19,21)(H,20,22)(H,23,24)/t9?,10?,13-,14-/m0/s1
InChIKeyFXFNZVXJGPCMNV-FMPDERDJSA-N
XLogP2.88
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 27519828) is (2S,3S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid is CCCc1cc(C(N)=O)c(NC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)s1.
What is the InChIKey of (2S,3S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is FXFNZVXJGPCMNV-FMPDERDJSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-2-3-11-8-12(15(19)21)17(25-11)20-16(22)13-9-4-6-10(7-5-9)14(13)18(23)24/h8-10,13-14H,2-7H2,1H3,(H2,19,21)(H,20,22)(H,23,24)/t9?,10?,13-,14-/m0/s1.
What are the key properties of (2S,3S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 364.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(3-carbamoyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 27519828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).