(1R,2S,3S,4R)-3-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C20H24N2O5S — CID 124715487

IUPAC(1R,2S,3S,4R)-3-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(NC1CC1)c1c(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)sc2c1CCCC2
InChIInChI=1S/C20H24N2O5S/c23-17(21-9-5-6-9)14-10-3-1-2-4-13(10)28-19(14)22-18(24)15-11-7-8-12(27-11)16(15)20(25)26/h9,11-12,15-16H,1-8H2,(H,21,23)(H,22,24)(H,25,26)/t11-,12-,15-,16-/m1/s1
InChIKeyOWPMGUFZDWXSHE-CZPYZCIJSA-N
MW404.49 g/mol
LogP2.34
Rot. Bonds5

About (1R,2S,3S,4R)-3-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2S,3S,4R)-3-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124715487) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124715487
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name(1R,2S,3S,4R)-3-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(NC1CC1)c1c(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)sc2c1CCCC2
InChIInChI=1S/C20H24N2O5S/c23-17(21-9-5-6-9)14-10-3-1-2-4-13(10)28-19(14)22-18(24)15-11-7-8-12(27-11)16(15)20(25)26/h9,11-12,15-16H,1-8H2,(H,21,23)(H,22,24)(H,25,26)/t11-,12-,15-,16-/m1/s1
InChIKeyOWPMGUFZDWXSHE-CZPYZCIJSA-N
XLogP2.34
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2S,3S,4R)-3-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

3-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17377131
(1R,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124712654
(1S,2R,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98300402
(1S,2S,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27527005
(1S,2R,3R,4S)-3-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98118219
(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
(1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99721755
(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98129213
(1R,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98300349
(1R,2S,3S,4R)-3-[[3-(cyclopropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98300419
(1R,2R,3S,4S)-3-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27527375
3-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 3621283

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 124715487) is (1R,2S,3S,4R)-3-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(NC1CC1)c1c(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)sc2c1CCCC2.
What is the InChIKey of (1R,2S,3S,4R)-3-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is OWPMGUFZDWXSHE-CZPYZCIJSA-N. The full InChI is InChI=1S/C20H24N2O5S/c23-17(21-9-5-6-9)14-10-3-1-2-4-13(10)28-19(14)22-18(24)15-11-7-8-12(27-11)16(15)20(25)26/h9,11-12,15-16H,1-8H2,(H,21,23)(H,22,24)(H,25,26)/t11-,12-,15-,16-/m1/s1.
What are the key properties of (1R,2S,3S,4R)-3-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3S,4R)-3-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 404.49 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124715487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).