N-[(6S)-2,2-difluoro-6-methylcyclohexyl]-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide

C20H30BF2NO3S — CID 58046454

IUPACN-[(6S)-2,2-difluoro-6-methylcyclohexyl]-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide
SMILESCCc1sc(C(=O)NC2[C@@H](C)CCCC2(F)F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H30BF2NO3S/c1-7-14-13(21-26-18(3,4)19(5,6)27-21)11-15(28-14)17(25)24-16-12(2)9-8-10-20(16,22)23/h11-12,16H,7-10H2,1-6H3,(H,24,25)/t12-,16?/m0/s1
InChIKeyXBJOMGIKLGFIKP-HKALDPMFSA-N
MW413.34 g/mol
LogP4.16
Rot. Bonds4

About N-[(6S)-2,2-difluoro-6-methylcyclohexyl]-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide

N-[(6S)-2,2-difluoro-6-methylcyclohexyl]-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide (PubChem CID 58046454) has the molecular formula C20H30BF2NO3S and a molecular weight of 413.34 g/mol. Its IUPAC name is N-[(6S)-2,2-difluoro-6-methylcyclohexyl]-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(6S)-2,2-difluoro-6-methylcyclohexyl]-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide
PubChem CID58046454
Molecular FormulaC20H30BF2NO3S
Molecular Weight413.34 g/mol
Exact Mass413.20
IUPAC NameN-[(6S)-2,2-difluoro-6-methylcyclohexyl]-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide
SMILESCCc1sc(C(=O)NC2[C@@H](C)CCCC2(F)F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H30BF2NO3S/c1-7-14-13(21-26-18(3,4)19(5,6)27-21)11-15(28-14)17(25)24-16-12(2)9-8-10-20(16,22)23/h11-12,16H,7-10H2,1-6H3,(H,24,25)/t12-,16?/m0/s1
InChIKeyXBJOMGIKLGFIKP-HKALDPMFSA-N
XLogP4.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6S)-2,2-difluoro-6-methylcyclohexyl]-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(6S)-2,2-difluoro-6-methylcyclohexyl]-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide (CID 58046454) is N-[(6S)-2,2-difluoro-6-methylcyclohexyl]-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(6S)-2,2-difluoro-6-methylcyclohexyl]-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(6S)-2,2-difluoro-6-methylcyclohexyl]-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide is CCc1sc(C(=O)NC2[C@@H](C)CCCC2(F)F)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[(6S)-2,2-difluoro-6-methylcyclohexyl]-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide?
The InChIKey is XBJOMGIKLGFIKP-HKALDPMFSA-N. The full InChI is InChI=1S/C20H30BF2NO3S/c1-7-14-13(21-26-18(3,4)19(5,6)27-21)11-15(28-14)17(25)24-16-12(2)9-8-10-20(16,22)23/h11-12,16H,7-10H2,1-6H3,(H,24,25)/t12-,16?/m0/s1.
What are the key properties of N-[(6S)-2,2-difluoro-6-methylcyclohexyl]-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide?
N-[(6S)-2,2-difluoro-6-methylcyclohexyl]-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide has a molecular weight of 413.34 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-2,2-difluoro-6-methylcyclohexyl]-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 58046454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).