(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-naphthalen-1-yl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C30H39NO3S — CID 11705916

IUPAC(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-naphthalen-1-yl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc3ccccc23)[C@H]1O
InChIInChI=1S/C30H39NO3S/c1-5-7-18-30(19-8-6-2)21-35(33,34)27-17-16-23(31(3)4)20-26(27)28(29(30)32)25-15-11-13-22-12-9-10-14-24(22)25/h9-17,20,28-29,32H,5-8,18-19,21H2,1-4H3/t28-,29-/m1/s1
InChIKeyBCDWKDBVJCVVOT-FQLXRVMXSA-N
MW493.71 g/mol
LogP6.55
Rot. Bonds8

About (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-naphthalen-1-yl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-naphthalen-1-yl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 11705916) has the molecular formula C30H39NO3S and a molecular weight of 493.71 g/mol. Its IUPAC name is (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-naphthalen-1-yl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-naphthalen-1-yl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID11705916
Molecular FormulaC30H39NO3S
Molecular Weight493.71 g/mol
Exact Mass493.27
IUPAC Name(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-naphthalen-1-yl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc3ccccc23)[C@H]1O
InChIInChI=1S/C30H39NO3S/c1-5-7-18-30(19-8-6-2)21-35(33,34)27-17-16-23(31(3)4)20-26(27)28(29(30)32)25-15-11-13-22-12-9-10-14-24(22)25/h9-17,20,28-29,32H,5-8,18-19,21H2,1-4H3/t28-,29-/m1/s1
InChIKeyBCDWKDBVJCVVOT-FQLXRVMXSA-N
XLogP6.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.71
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-naphthalen-1-yl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-naphthalen-1-yl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 11705916) is (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-naphthalen-1-yl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-naphthalen-1-yl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-naphthalen-1-yl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc3ccccc23)[C@H]1O.
What is the InChIKey of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-naphthalen-1-yl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is BCDWKDBVJCVVOT-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H39NO3S/c1-5-7-18-30(19-8-6-2)21-35(33,34)27-17-16-23(31(3)4)20-26(27)28(29(30)32)25-15-11-13-22-12-9-10-14-24(22)25/h9-17,20,28-29,32H,5-8,18-19,21H2,1-4H3/t28-,29-/m1/s1.
What are the key properties of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-naphthalen-1-yl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-naphthalen-1-yl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 493.71 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-naphthalen-1-yl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 11705916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).