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

C19H17ClN2O5S — CID 27525700

IUPAC(1R,2R,3S,4S)-3-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESNC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C19H17ClN2O5S/c20-9-3-1-8(2-4-9)10-7-28-18(13(10)16(21)23)22-17(24)14-11-5-6-12(27-11)15(14)19(25)26/h1-4,7,11-12,14-15H,5-6H2,(H2,21,23)(H,22,24)(H,25,26)/t11-,12+,14+,15-/m0/s1
InChIKeyRLWVJHFTCFYGGN-MXYBEHONSA-N
MW420.87 g/mol
LogP2.98
Rot. Bonds5

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

(1R,2R,3S,4S)-3-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 27525700) has the molecular formula C19H17ClN2O5S and a molecular weight of 420.87 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID27525700
Molecular FormulaC19H17ClN2O5S
Molecular Weight420.87 g/mol
Exact Mass420.05
IUPAC Name(1R,2R,3S,4S)-3-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESNC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C19H17ClN2O5S/c20-9-3-1-8(2-4-9)10-7-28-18(13(10)16(21)23)22-17(24)14-11-5-6-12(27-11)15(14)19(25)26/h1-4,7,11-12,14-15H,5-6H2,(H2,21,23)(H,22,24)(H,25,26)/t11-,12+,14+,15-/m0/s1
InChIKeyRLWVJHFTCFYGGN-MXYBEHONSA-N
XLogP2.98
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

(1R,2R,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99719397
(1R,2S,3R,4R)-3-[(4-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99721968
(1R,2R,3R,4R)-3-[[4-(4-butylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100699051
4-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 17378866
(1R,2S,3R,4R)-3-[(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124722733
(1S,2R,3S,4R)-3-[(4-carbamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51706423
(1S,2R,3R,4R)-3-[(2-phenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11922561
(1R,2S,3S,4R)-3-[[4-(2,4-dimethylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124579680
(1R,2S,3R,4R)-3-[[4-(2,4-dimethylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124579679
(1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124724510
(1S,2R,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11865350
(1R,2S,3R,4R)-3-[(5-chloro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124604304

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4S)-3-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 27525700) is (1R,2R,3S,4S)-3-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4S)-3-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4S)-3-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is NC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1R,2R,3S,4S)-3-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is RLWVJHFTCFYGGN-MXYBEHONSA-N. The full InChI is InChI=1S/C19H17ClN2O5S/c20-9-3-1-8(2-4-9)10-7-28-18(13(10)16(21)23)22-17(24)14-11-5-6-12(27-11)15(14)19(25)26/h1-4,7,11-12,14-15H,5-6H2,(H2,21,23)(H,22,24)(H,25,26)/t11-,12+,14+,15-/m0/s1.
What are the key properties of (1R,2R,3S,4S)-3-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,3S,4S)-3-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 420.87 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 27525700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).