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

C16H19NO5S — CID 98296713

IUPAC(1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)c1cc(C)sc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C16H19NO5S/c1-7-5-10(16(21)22-2)14(23-7)17-13(18)11-8-3-4-9(6-8)12(11)15(19)20/h5,8-9,11-12H,3-4,6H2,1-2H3,(H,17,18)(H,19,20)/t8-,9-,11+,12-/m0/s1
InChIKeyMPQVURSVIBGLFV-XPXLGCRWSA-N
MW337.40 g/mol
LogP2.53
Rot. Bonds4

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

(1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98296713) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98296713
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name(1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)c1cc(C)sc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C16H19NO5S/c1-7-5-10(16(21)22-2)14(23-7)17-13(18)11-8-3-4-9(6-8)12(11)15(19)20/h5,8-9,11-12H,3-4,6H2,1-2H3,(H,17,18)(H,19,20)/t8-,9-,11+,12-/m0/s1
InChIKeyMPQVURSVIBGLFV-XPXLGCRWSA-N
XLogP2.53
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.53
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-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 98296713) is (1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-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-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)c1cc(C)sc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is MPQVURSVIBGLFV-XPXLGCRWSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-7-5-10(16(21)22-2)14(23-7)17-13(18)11-8-3-4-9(6-8)12(11)15(19)20/h5,8-9,11-12H,3-4,6H2,1-2H3,(H,17,18)(H,19,20)/t8-,9-,11+,12-/m0/s1.
What are the key properties of (1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 337.40 g/mol, XLogP of 2.53, 4 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-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98296713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).