(3R,4R,5R)-3-butyl-3-ethyl-N,4-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;N-[(3S,4R,5R)-3-butyl-3-ethyl-4-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]hydroxylamine

C47H64N2O5S2 — CID 91330516

IUPAC(3R,4R,5R)-3-butyl-3-ethyl-N,4-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;N-[(3S,4R,5R)-3-butyl-3-ethyl-4-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]hydroxylamine
SMILESCCCC[C@@]1(CC)CS(=O)(=O)c2ccc(NC)cc2[C@@H](c2ccccc2)[C@H]1C.CCCC[C@]1(CC)CS(=O)(=O)c2ccc(NO)cc2[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C24H33NO2S.C23H31NO3S/c1-5-7-15-24(6-2)17-28(26,27)22-14-13-20(25-4)16-21(22)23(18(24)3)19-11-9-8-10-12-19;1-4-6-14-23(5-2)16-28(26,27)21-13-12-19(24-25)15-20(21)22(17(23)3)18-10-8-7-9-11-18/h8-14,16,18,23,25H,5-7,15,17H2,1-4H3;7-13,15,17,22,24-25H,4-6,14,16H2,1-3H3/t18-,23-,24+;17-,22-,23-/m11/s1
InChIKeyIBXSEADDRJGEFF-PDSORKRFSA-N
MW801.17 g/mol
LogP11.50
Rot. Bonds12

About (3R,4R,5R)-3-butyl-3-ethyl-N,4-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;N-[(3S,4R,5R)-3-butyl-3-ethyl-4-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]hydroxylamine

(3R,4R,5R)-3-butyl-3-ethyl-N,4-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;N-[(3S,4R,5R)-3-butyl-3-ethyl-4-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]hydroxylamine (PubChem CID 91330516) has the molecular formula C47H64N2O5S2 and a molecular weight of 801.17 g/mol. Its IUPAC name is (3R,4R,5R)-3-butyl-3-ethyl-N,4-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;N-[(3S,4R,5R)-3-butyl-3-ethyl-4-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]hydroxylamine.

Molecular Properties

Compound Name(3R,4R,5R)-3-butyl-3-ethyl-N,4-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;N-[(3S,4R,5R)-3-butyl-3-ethyl-4-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]hydroxylamine
PubChem CID91330516
Molecular FormulaC47H64N2O5S2
Molecular Weight801.17 g/mol
Exact Mass800.43
IUPAC Name(3R,4R,5R)-3-butyl-3-ethyl-N,4-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;N-[(3S,4R,5R)-3-butyl-3-ethyl-4-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]hydroxylamine
SMILESCCCC[C@@]1(CC)CS(=O)(=O)c2ccc(NC)cc2[C@@H](c2ccccc2)[C@H]1C.CCCC[C@]1(CC)CS(=O)(=O)c2ccc(NO)cc2[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C24H33NO2S.C23H31NO3S/c1-5-7-15-24(6-2)17-28(26,27)22-14-13-20(25-4)16-21(22)23(18(24)3)19-11-9-8-10-12-19;1-4-6-14-23(5-2)16-28(26,27)21-13-12-19(24-25)15-20(21)22(17(23)3)18-10-8-7-9-11-18/h8-14,16,18,23,25H,5-7,15,17H2,1-4H3;7-13,15,17,22,24-25H,4-6,14,16H2,1-3H3/t18-,23-,24+;17-,22-,23-/m11/s1
InChIKeyIBXSEADDRJGEFF-PDSORKRFSA-N
XLogP11.50
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.17
LogP ≤ 511.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,4R,5R)-3-butyl-3-ethyl-N,4-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;N-[(3S,4R,5R)-3-butyl-3-ethyl-4-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R,5R)-3-butyl-3-ethyl-N,4-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;(3S,4R,5R)-3-butyl-3-ethyl-5-(4-iodophenyl)-4-methyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide
CID 91357174
3-butyl-3-ethyl-7-(hexylamino)-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 22325238
(3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 118048858
3-butyl-N,N,3,4-tetramethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;methanamine
CID 91325967
(3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,7-diol
CID 54358531
3-butyl-3-ethyl-1,1-dioxo-5-phenylsulfanyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 22678832
benzyl N-[(5R)-3,3-diethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]carbamate
CID 54244085
12-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]amino]-N-[(3S,4R,5R)-3-butyl-4-hydroxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]dodecanamide;methane
CID 158336912
3-butyl-3-ethyl-7-methoxy-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 20728430
(3S,4S,5S)-3-butyl-3-ethyl-5-(4-iodophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54200974
[4-[(4R,5R)-3-butyl-3-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-trimethylazanium
CID 59890351
(3R,4S,5S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59953691

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3-butyl-3-ethyl-N,4-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;N-[(3S,4R,5R)-3-butyl-3-ethyl-4-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]hydroxylamine?
The IUPAC name of (3R,4R,5R)-3-butyl-3-ethyl-N,4-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;N-[(3S,4R,5R)-3-butyl-3-ethyl-4-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]hydroxylamine (CID 91330516) is (3R,4R,5R)-3-butyl-3-ethyl-N,4-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;N-[(3S,4R,5R)-3-butyl-3-ethyl-4-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]hydroxylamine.
What is the SMILES notation for (3R,4R,5R)-3-butyl-3-ethyl-N,4-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;N-[(3S,4R,5R)-3-butyl-3-ethyl-4-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]hydroxylamine?
The canonical SMILES for (3R,4R,5R)-3-butyl-3-ethyl-N,4-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;N-[(3S,4R,5R)-3-butyl-3-ethyl-4-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]hydroxylamine is CCCC[C@@]1(CC)CS(=O)(=O)c2ccc(NC)cc2[C@@H](c2ccccc2)[C@H]1C.CCCC[C@]1(CC)CS(=O)(=O)c2ccc(NO)cc2[C@@H](c2ccccc2)[C@H]1C.
What is the InChIKey of (3R,4R,5R)-3-butyl-3-ethyl-N,4-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;N-[(3S,4R,5R)-3-butyl-3-ethyl-4-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]hydroxylamine?
The InChIKey is IBXSEADDRJGEFF-PDSORKRFSA-N. The full InChI is InChI=1S/C24H33NO2S.C23H31NO3S/c1-5-7-15-24(6-2)17-28(26,27)22-14-13-20(25-4)16-21(22)23(18(24)3)19-11-9-8-10-12-19;1-4-6-14-23(5-2)16-28(26,27)21-13-12-19(24-25)15-20(21)22(17(23)3)18-10-8-7-9-11-18/h8-14,16,18,23,25H,5-7,15,17H2,1-4H3;7-13,15,17,22,24-25H,4-6,14,16H2,1-3H3/t18-,23-,24+;17-,22-,23-/m11/s1.
What are the key properties of (3R,4R,5R)-3-butyl-3-ethyl-N,4-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;N-[(3S,4R,5R)-3-butyl-3-ethyl-4-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]hydroxylamine?
(3R,4R,5R)-3-butyl-3-ethyl-N,4-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;N-[(3S,4R,5R)-3-butyl-3-ethyl-4-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]hydroxylamine has a molecular weight of 801.17 g/mol, XLogP of 11.50, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3-butyl-3-ethyl-N,4-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;N-[(3S,4R,5R)-3-butyl-3-ethyl-4-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]hydroxylamine is sourced from PubChem (CID 91330516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).