methyl 5-tert-butyl-3-[[4-[(3S,4R)-4-hydroxyoxolan-3-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate

C28H43NO6S — CID 70803322

IUPACmethyl 5-tert-butyl-3-[[4-[(3S,4R)-4-hydroxyoxolan-3-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)C1CCC(O[C@H]2COC[C@H]2O)CC1
InChIInChI=1S/C28H43NO6S/c1-17-6-8-18(9-7-17)26(31)29(21-14-24(28(2,3)4)36-25(21)27(32)33-5)19-10-12-20(13-11-19)35-23-16-34-15-22(23)30/h14,17-20,22-23,30H,6-13,15-16H2,1-5H3/t17?,18?,19?,20?,22-,23+/m1/s1
InChIKeyPDQUVRDXWWTNRB-WNPOZCMMSA-N
MW521.72 g/mol
LogP5.08
Rot. Bonds6

About methyl 5-tert-butyl-3-[[4-[(3S,4R)-4-hydroxyoxolan-3-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate

methyl 5-tert-butyl-3-[[4-[(3S,4R)-4-hydroxyoxolan-3-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate (PubChem CID 70803322) has the molecular formula C28H43NO6S and a molecular weight of 521.72 g/mol. Its IUPAC name is methyl 5-tert-butyl-3-[[4-[(3S,4R)-4-hydroxyoxolan-3-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-3-[[4-[(3S,4R)-4-hydroxyoxolan-3-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
PubChem CID70803322
Molecular FormulaC28H43NO6S
Molecular Weight521.72 g/mol
Exact Mass521.28
IUPAC Namemethyl 5-tert-butyl-3-[[4-[(3S,4R)-4-hydroxyoxolan-3-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)C1CCC(O[C@H]2COC[C@H]2O)CC1
InChIInChI=1S/C28H43NO6S/c1-17-6-8-18(9-7-17)26(31)29(21-14-24(28(2,3)4)36-25(21)27(32)33-5)19-10-12-20(13-11-19)35-23-16-34-15-22(23)30/h14,17-20,22-23,30H,6-13,15-16H2,1-5H3/t17?,18?,19?,20?,22-,23+/m1/s1
InChIKeyPDQUVRDXWWTNRB-WNPOZCMMSA-N
XLogP5.08
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.72
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-3-[[4-[(3S,4R)-4-hydroxyoxolan-3-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-tert-butyl-3-[[4-[(3S,4R)-4-hydroxyoxolan-3-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate (CID 70803322) is methyl 5-tert-butyl-3-[[4-[(3S,4R)-4-hydroxyoxolan-3-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-3-[[4-[(3S,4R)-4-hydroxyoxolan-3-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-3-[[4-[(3S,4R)-4-hydroxyoxolan-3-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate is COC(=O)c1sc(C(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)C1CCC(O[C@H]2COC[C@H]2O)CC1.
What is the InChIKey of methyl 5-tert-butyl-3-[[4-[(3S,4R)-4-hydroxyoxolan-3-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?
The InChIKey is PDQUVRDXWWTNRB-WNPOZCMMSA-N. The full InChI is InChI=1S/C28H43NO6S/c1-17-6-8-18(9-7-17)26(31)29(21-14-24(28(2,3)4)36-25(21)27(32)33-5)19-10-12-20(13-11-19)35-23-16-34-15-22(23)30/h14,17-20,22-23,30H,6-13,15-16H2,1-5H3/t17?,18?,19?,20?,22-,23+/m1/s1.
What are the key properties of methyl 5-tert-butyl-3-[[4-[(3S,4R)-4-hydroxyoxolan-3-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?
methyl 5-tert-butyl-3-[[4-[(3S,4R)-4-hydroxyoxolan-3-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate has a molecular weight of 521.72 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-3-[[4-[(3S,4R)-4-hydroxyoxolan-3-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 70803322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).