N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)thiophene-2-carboxamide

C32H39NO4S — CID 21046941

IUPACN-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)thiophene-2-carboxamide
SMILESCOc1cc2c(cc1-c1ccc(C(=O)NC3COC(C)(C)OC3c3ccccc3)s1)C(C)(C)CCC2(C)C
InChIInChI=1S/C32H39NO4S/c1-30(2)15-16-31(3,4)23-18-25(35-7)21(17-22(23)30)26-13-14-27(38-26)29(34)33-24-19-36-32(5,6)37-28(24)20-11-9-8-10-12-20/h8-14,17-18,24,28H,15-16,19H2,1-7H3,(H,33,34)
InChIKeyGLCTYVUMKWTIOQ-UHFFFAOYSA-N
MW533.73 g/mol
LogP7.40
Rot. Bonds5

About N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)thiophene-2-carboxamide

N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)thiophene-2-carboxamide (PubChem CID 21046941) has the molecular formula C32H39NO4S and a molecular weight of 533.73 g/mol. Its IUPAC name is N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)thiophene-2-carboxamide
PubChem CID21046941
Molecular FormulaC32H39NO4S
Molecular Weight533.73 g/mol
Exact Mass533.26
IUPAC NameN-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)thiophene-2-carboxamide
SMILESCOc1cc2c(cc1-c1ccc(C(=O)NC3COC(C)(C)OC3c3ccccc3)s1)C(C)(C)CCC2(C)C
InChIInChI=1S/C32H39NO4S/c1-30(2)15-16-31(3,4)23-18-25(35-7)21(17-22(23)30)26-13-14-27(38-26)29(34)33-24-19-36-32(5,6)37-28(24)20-11-9-8-10-12-20/h8-14,17-18,24,28H,15-16,19H2,1-7H3,(H,33,34)
InChIKeyGLCTYVUMKWTIOQ-UHFFFAOYSA-N
XLogP7.40
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.73
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)thiophene-2-carboxamide?
The IUPAC name of N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)thiophene-2-carboxamide (CID 21046941) is N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)thiophene-2-carboxamide is COc1cc2c(cc1-c1ccc(C(=O)NC3COC(C)(C)OC3c3ccccc3)s1)C(C)(C)CCC2(C)C.
What is the InChIKey of N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)thiophene-2-carboxamide?
The InChIKey is GLCTYVUMKWTIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO4S/c1-30(2)15-16-31(3,4)23-18-25(35-7)21(17-22(23)30)26-13-14-27(38-26)29(34)33-24-19-36-32(5,6)37-28(24)20-11-9-8-10-12-20/h8-14,17-18,24,28H,15-16,19H2,1-7H3,(H,33,34).
What are the key properties of N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)thiophene-2-carboxamide?
N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)thiophene-2-carboxamide has a molecular weight of 533.73 g/mol, XLogP of 7.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 21046941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).