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

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

(1R,2S,3S,4S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 840176) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(1R,2S,3S,4S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID	840176
Molecular Formula	C17H19NO5S
Molecular Weight	349.41 g/mol
Exact Mass	349.10
IUPAC Name	(1R,2S,3S,4S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILES	COC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)sc(C)c1C
InChI	InChI=1S/C17H19NO5S/c1-7-8(2)24-15(11(7)17(22)23-3)18-14(19)12-9-4-5-10(6-9)13(12)16(20)21/h4-5,9-10,12-13H,6H2,1-3H3,(H,18,19)(H,20,21)/t9-,10+,12+,13+/m1/s1
InChIKey	JNOPBKWZCJZEDV-URBCHYCLSA-N
XLogP	2.61
TPSA	92.70 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.41
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The IUPAC name of (1R,2S,3S,4S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 840176) is (1R,2S,3S,4S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

What is the SMILES notation for (1R,2S,3S,4S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The canonical SMILES for (1R,2S,3S,4S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)sc(C)c1C.

What is the InChIKey of (1R,2S,3S,4S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The InChIKey is JNOPBKWZCJZEDV-URBCHYCLSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-7-8(2)24-15(11(7)17(22)23-3)18-14(19)12-9-4-5-10(6-9)13(12)16(20)21/h4-5,9-10,12-13H,6H2,1-3H3,(H,18,19)(H,20,21)/t9-,10+,12+,13+/m1/s1.

What are the key properties of (1R,2S,3S,4S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

(1R,2S,3S,4S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,4S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 840176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).