(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

C47H62INO4S2 — CID 91357174

IUPAC(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
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccc(NC)cc2[C@@H](c2ccccc2)[C@H]1C.CCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@@H](c2ccc(I)cc2)[C@H]1C
InChIInChI=1S/C24H33NO2S.C23H29IO2S/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;1-4-6-15-23(5-2)16-27(25,26)21-10-8-7-9-20(21)22(17(23)3)18-11-13-19(24)14-12-18/h8-14,16,18,23,25H,5-7,15,17H2,1-4H3;7-14,17,22H,4-6,15-16H2,1-3H3/t18-,23-,24-;17-,22-,23-/m11/s1
InChIKeyYEVXGMANVGWRGN-SGYUYKLNSA-N
MW896.05 g/mol
LogP12.30
Rot. Bonds11

About (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

(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 (PubChem CID 91357174) has the molecular formula C47H62INO4S2 and a molecular weight of 896.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91357174
Molecular FormulaC47H62INO4S2
Molecular Weight896.05 g/mol
Exact Mass895.32
IUPAC Name(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
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccc(NC)cc2[C@@H](c2ccccc2)[C@H]1C.CCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@@H](c2ccc(I)cc2)[C@H]1C
InChIInChI=1S/C24H33NO2S.C23H29IO2S/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;1-4-6-15-23(5-2)16-27(25,26)21-10-8-7-9-20(21)22(17(23)3)18-11-13-19(24)14-12-18/h8-14,16,18,23,25H,5-7,15,17H2,1-4H3;7-14,17,22H,4-6,15-16H2,1-3H3/t18-,23-,24-;17-,22-,23-/m11/s1
InChIKeyYEVXGMANVGWRGN-SGYUYKLNSA-N
XLogP12.30
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.05
LogP ≤ 512.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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

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Related Compounds

(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
(3S,4S,5S)-3-butyl-3-ethyl-5-(4-iodophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54200974
3-butyl-3-ethyl-7-(hexylamino)-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 22325238
3-butyl-3-ethyl-1,1-dioxo-5-phenylsulfanyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 22678832
methyl 4-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]benzoate
CID 59890401
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
(3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 118048858
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
[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
N-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]hexanamide
CID 144840214
benzyl N-[(5R)-3,3-diethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]carbamate
CID 54244085

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@]1(CC)CS(=O)(=O)c2ccc(NC)cc2[C@@H](c2ccccc2)[C@H]1C.CCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@@H](c2ccc(I)cc2)[C@H]1C.
What is the InChIKey of (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?
The InChIKey is YEVXGMANVGWRGN-SGYUYKLNSA-N. The full InChI is InChI=1S/C24H33NO2S.C23H29IO2S/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;1-4-6-15-23(5-2)16-27(25,26)21-10-8-7-9-20(21)22(17(23)3)18-11-13-19(24)14-12-18/h8-14,16,18,23,25H,5-7,15,17H2,1-4H3;7-14,17,22H,4-6,15-16H2,1-3H3/t18-,23-,24-;17-,22-,23-/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 896.05 g/mol, XLogP of 12.30, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91357174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).