(1R,2S,3S,4R)-3-[[4-(2,5-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

C24H26NO5S- — CID 18389545

IUPAC(1R,2S,3S,4R)-3-[[4-(2,5-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@H]2[C@@H]3CC[C@H](C3)[C@@H]2C(=O)[O-])sc(C)c1-c1cc(C)ccc1C
InChIInChI=1S/C24H27NO5S/c1-11-5-6-12(2)16(9-11)17-13(3)31-22(20(17)24(29)30-4)25-21(26)18-14-7-8-15(10-14)19(18)23(27)28/h5-6,9,14-15,18-19H,7-8,10H2,1-4H3,(H,25,26)(H,27,28)/p-1/t14-,15-,18+,19+/m1/s1
InChIKeyTUIANXONBNCETF-LTDCPUDJSA-M
MW440.54 g/mol
LogP3.48
Rot. Bonds5

About (1R,2S,3S,4R)-3-[[4-(2,5-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

(1R,2S,3S,4R)-3-[[4-(2,5-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18389545) has the molecular formula C24H26NO5S- and a molecular weight of 440.54 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[[4-(2,5-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[[4-(2,5-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18389545
Molecular FormulaC24H26NO5S-
Molecular Weight440.54 g/mol
Exact Mass440.15
IUPAC Name(1R,2S,3S,4R)-3-[[4-(2,5-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@H]2[C@@H]3CC[C@H](C3)[C@@H]2C(=O)[O-])sc(C)c1-c1cc(C)ccc1C
InChIInChI=1S/C24H27NO5S/c1-11-5-6-12(2)16(9-11)17-13(3)31-22(20(17)24(29)30-4)25-21(26)18-14-7-8-15(10-14)19(18)23(27)28/h5-6,9,14-15,18-19H,7-8,10H2,1-4H3,(H,25,26)(H,27,28)/p-1/t14-,15-,18+,19+/m1/s1
InChIKeyTUIANXONBNCETF-LTDCPUDJSA-M
XLogP3.48
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze (1R,2S,3S,4R)-3-[[4-(2,5-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

3-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 4605238
(1R,6S)-6-[[4-(2,5-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058294
(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
cis-(1S,2R)-2-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058258
cis-(1R,2S)-2-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058259
(1S,2S,3S,4R)-3-[(3-methoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11906893
(1R,2S,3S,4R)-3-[[3-methoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98307730
(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
methyl 2-(cyclopropanecarbonylamino)-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 4073091
(1S,2S,3R,4S)-3-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18390510
3-[[3-ethoxycarbonyl-4-(4-ethoxyphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 73129788
(1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98210206

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[[4-(2,5-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (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) is (1R,2S,3S,4R)-3-[[4-(2,5-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1R,2S,3S,4R)-3-[[4-(2,5-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1R,2S,3S,4R)-3-[[4-(2,5-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)c1c(NC(=O)[C@H]2[C@@H]3CC[C@H](C3)[C@@H]2C(=O)[O-])sc(C)c1-c1cc(C)ccc1C.
What is the InChIKey of (1R,2S,3S,4R)-3-[[4-(2,5-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is TUIANXONBNCETF-LTDCPUDJSA-M. The full InChI is InChI=1S/C24H27NO5S/c1-11-5-6-12(2)16(9-11)17-13(3)31-22(20(17)24(29)30-4)25-21(26)18-14-7-8-15(10-14)19(18)23(27)28/h5-6,9,14-15,18-19H,7-8,10H2,1-4H3,(H,25,26)(H,27,28)/p-1/t14-,15-,18+,19+/m1/s1.
What are the key properties of (1R,2S,3S,4R)-3-[[4-(2,5-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
(1R,2S,3S,4R)-3-[[4-(2,5-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[[4-(2,5-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18389545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).