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

C20H26NO5S- — CID 11906885

IUPAC(1S,2S,3S,4R)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
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)/p-1/t11-,12+,14+,15+/m1/s1
InChIKeyIMTSCXFDHZSDIB-DHMWGJHJSA-M
MW392.50 g/mol
LogP2.53
Rot. Bonds6

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

(1S,2S,3S,4R)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11906885) has the molecular formula C20H26NO5S- and a molecular weight of 392.50 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11906885
Molecular FormulaC20H26NO5S-
Molecular Weight392.50 g/mol
Exact Mass392.15
IUPAC Name(1S,2S,3S,4R)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
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)/p-1/t11-,12+,14+,15+/m1/s1
InChIKeyIMTSCXFDHZSDIB-DHMWGJHJSA-M
XLogP2.53
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(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
trans-(1S,2S)-2-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1220036
(2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27521789
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
propan-2-yl 4-ethyl-2-(hexanoylamino)-5-methylthiophene-3-carboxylate
CID 4549408
3-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 4605238
methyl 2-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 11895568
ethyl 2-[(3-aminocyclopentanecarbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119677206
propan-2-yl 4-ethyl-5-methyl-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
CID 903536
propan-2-yl 2-[(2,5-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4059324
(1R,2S,3S,4R)-3-[[4-(2,5-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18389545
3-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 4118856

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (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) is (1S,2S,3S,4R)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1S,2S,3S,4R)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1S,2S,3S,4R)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate 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,2S,3S,4R)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is IMTSCXFDHZSDIB-DHMWGJHJSA-M. 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)/p-1/t11-,12+,14+,15+/m1/s1.
What are the key properties of (1S,2S,3S,4R)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
(1S,2S,3S,4R)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11906885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).