(1S,2R,3S,4S)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C20H27NO5S — CID 51019270

IUPAC(1S,2R,3S,4S)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1c(C)sc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)c1C(=O)OC(C)C
InChIInChI=1S/C20H27NO5S/c1-5-13-10(4)27-18(16(13)20(25)26-9(2)3)21-17(22)14-11-6-7-12(8-11)15(14)19(23)24/h9,11-12,14-15H,5-8H2,1-4H3,(H,21,22)(H,23,24)/t11-,12-,14-,15+/m0/s1
InChIKeyIMTSCXFDHZSDIB-NZBPQXDJSA-N
MW393.51 g/mol
LogP3.87
Rot. Bonds6

About (1S,2R,3S,4S)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4S)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 51019270) has the molecular formula C20H27NO5S and a molecular weight of 393.51 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID51019270
Molecular FormulaC20H27NO5S
Molecular Weight393.51 g/mol
Exact Mass393.16
IUPAC Name(1S,2R,3S,4S)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1c(C)sc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)c1C(=O)OC(C)C
InChIInChI=1S/C20H27NO5S/c1-5-13-10(4)27-18(16(13)20(25)26-9(2)3)21-17(22)14-11-6-7-12(8-11)15(14)19(23)24/h9,11-12,14-15H,5-8H2,1-4H3,(H,21,22)(H,23,24)/t11-,12-,14-,15+/m0/s1
InChIKeyIMTSCXFDHZSDIB-NZBPQXDJSA-N
XLogP3.87
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3S,4S)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1S,2S,3S,4R)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11906885
(2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27521789
trans-(1S,2S)-2-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1220036
(2R,3R)-3-[[3-(cyclopentylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27527054
propan-2-yl 4-ethyl-2-[[5-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-5-oxopentanoyl]amino]-5-methylthiophene-3-carboxylate
CID 5144166
3-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 4118856
(1S,2S,3R,4R)-3-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27527140
(1S,2R,3S,4S)-3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124580865
propan-2-yl 4-ethyl-2-(hexanoylamino)-5-methylthiophene-3-carboxylate
CID 4549408
(1S,2R,3R,4S)-3-[[4-(4-chlorophenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124580952
(1S,2S,3S,4S)-3-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98129267
methyl 2-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 11895568

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 51019270) is (1S,2R,3S,4S)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CCc1c(C)sc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)c1C(=O)OC(C)C.
What is the InChIKey of (1S,2R,3S,4S)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is IMTSCXFDHZSDIB-NZBPQXDJSA-N. The full InChI is InChI=1S/C20H27NO5S/c1-5-13-10(4)27-18(16(13)20(25)26-9(2)3)21-17(22)14-11-6-7-12(8-11)15(14)19(23)24/h9,11-12,14-15H,5-8H2,1-4H3,(H,21,22)(H,23,24)/t11-,12-,14-,15+/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 393.51 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 51019270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).