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

C21H20N2O7S — CID 98299597

IUPAC(1S,2R,3R,4S)-3-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccsc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C21H20N2O7S/c24-18(22-8-10-1-2-12-15(7-10)29-9-28-12)11-5-6-31-20(11)23-19(25)16-13-3-4-14(30-13)17(16)21(26)27/h1-2,5-7,13-14,16-17H,3-4,8-9H2,(H,22,24)(H,23,25)(H,26,27)/t13-,14-,16-,17-/m0/s1
InChIKeyVAWQIHGWOSEKLB-OTRWWLKZSA-N
MW444.47 g/mol
LogP2.22
Rot. Bonds6

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

(1S,2R,3R,4S)-3-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98299597) has the molecular formula C21H20N2O7S and a molecular weight of 444.47 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98299597
Molecular FormulaC21H20N2O7S
Molecular Weight444.47 g/mol
Exact Mass444.10
IUPAC Name(1S,2R,3R,4S)-3-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccsc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C21H20N2O7S/c24-18(22-8-10-1-2-12-15(7-10)29-9-28-12)11-5-6-31-20(11)23-19(25)16-13-3-4-14(30-13)17(16)21(26)27/h1-2,5-7,13-14,16-17H,3-4,8-9H2,(H,22,24)(H,23,25)(H,26,27)/t13-,14-,16-,17-/m0/s1
InChIKeyVAWQIHGWOSEKLB-OTRWWLKZSA-N
XLogP2.22
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,2R,3R,4S)-3-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 2887460
methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 22133036
(1R,2R,3S,4R)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720814
(1R,2S,3R,4S)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11879256
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide
CID 19701963
(1S,4S)-4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]carbamoyl]cyclohex-2-yne-1-carboxylic acid
CID 142632900
4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-cyanophenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 19701915
N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-sulfanylbenzamide
CID 107028818
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide
CID 107028820

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-3-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 98299597) is (1S,2R,3R,4S)-3-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-3-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-3-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(NCc1ccc2c(c1)OCO2)c1ccsc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2R,3R,4S)-3-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is VAWQIHGWOSEKLB-OTRWWLKZSA-N. The full InChI is InChI=1S/C21H20N2O7S/c24-18(22-8-10-1-2-12-15(7-10)29-9-28-12)11-5-6-31-20(11)23-19(25)16-13-3-4-14(30-13)17(16)21(26)27/h1-2,5-7,13-14,16-17H,3-4,8-9H2,(H,22,24)(H,23,25)(H,26,27)/t13-,14-,16-,17-/m0/s1.
What are the key properties of (1S,2R,3R,4S)-3-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4S)-3-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 444.47 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98299597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).