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

C18H23NO5S — CID 98129183

IUPAC(1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCc1cc(C(=O)OC)c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)s1
InChIInChI=1S/C18H23NO5S/c1-3-4-11-8-12(18(23)24-2)16(25-11)19-15(20)13-9-5-6-10(7-9)14(13)17(21)22/h8-10,13-14H,3-7H2,1-2H3,(H,19,20)(H,21,22)/t9-,10-,13+,14-/m0/s1
InChIKeyFXXQCNHLQWABOO-ZNIXKSQXSA-N
MW365.45 g/mol
LogP3.17
Rot. Bonds6

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

(1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98129183) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98129183
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name(1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCc1cc(C(=O)OC)c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)s1
InChIInChI=1S/C18H23NO5S/c1-3-4-11-8-12(18(23)24-2)16(25-11)19-15(20)13-9-5-6-10(7-9)14(13)17(21)22/h8-10,13-14H,3-7H2,1-2H3,(H,19,20)(H,21,22)/t9-,10-,13+,14-/m0/s1
InChIKeyFXXQCNHLQWABOO-ZNIXKSQXSA-N
XLogP3.17
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 98129183) is (1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CCCc1cc(C(=O)OC)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,3R,4S)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is FXXQCNHLQWABOO-ZNIXKSQXSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-3-4-11-8-12(18(23)24-2)16(25-11)19-15(20)13-9-5-6-10(7-9)14(13)17(21)22/h8-10,13-14H,3-7H2,1-2H3,(H,19,20)(H,21,22)/t9-,10-,13+,14-/m0/s1.
What are the key properties of (1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 365.45 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98129183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).