(5S)-7-(ethylamino)-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C20H25NO3S — CID 54049674

IUPAC(5S)-7-(ethylamino)-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCNc1ccc2c(c1)[C@H](c1ccccc1)C(O)C(C)(C)CS2(=O)=O
InChIInChI=1S/C20H25NO3S/c1-4-21-15-10-11-17-16(12-15)18(14-8-6-5-7-9-14)19(22)20(2,3)13-25(17,23)24/h5-12,18-19,21-22H,4,13H2,1-3H3/t18-,19?/m0/s1
InChIKeyLRZUHGPTFJKVRF-OYKVQYDMSA-N
MW359.49 g/mol
LogP3.42
Rot. Bonds3

About (5S)-7-(ethylamino)-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(5S)-7-(ethylamino)-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 54049674) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is (5S)-7-(ethylamino)-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(5S)-7-(ethylamino)-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID54049674
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name(5S)-7-(ethylamino)-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCNc1ccc2c(c1)[C@H](c1ccccc1)C(O)C(C)(C)CS2(=O)=O
InChIInChI=1S/C20H25NO3S/c1-4-21-15-10-11-17-16(12-15)18(14-8-6-5-7-9-14)19(22)20(2,3)13-25(17,23)24/h5-12,18-19,21-22H,4,13H2,1-3H3/t18-,19?/m0/s1
InChIKeyLRZUHGPTFJKVRF-OYKVQYDMSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5S)-7-(ethylamino)-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol with MolForge

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Related Compounds

3-butyl-3-ethyl-7-(hexylamino)-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 22325238
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
(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
(4R,5S)-3,3,5-trimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59097141
(4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59109037
(3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 118048858
(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
(4R,5S)-3,3-dimethyl-1,1-dioxo-5-pyridin-2-yl-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol
CID 59097133
2-[[2-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]acetyl]amino]acetic acid
CID 11541489
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

Frequently Asked Questions

What is the IUPAC name of (5S)-7-(ethylamino)-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (5S)-7-(ethylamino)-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 54049674) is (5S)-7-(ethylamino)-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (5S)-7-(ethylamino)-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (5S)-7-(ethylamino)-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCNc1ccc2c(c1)[C@H](c1ccccc1)C(O)C(C)(C)CS2(=O)=O.
What is the InChIKey of (5S)-7-(ethylamino)-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is LRZUHGPTFJKVRF-OYKVQYDMSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-4-21-15-10-11-17-16(12-15)18(14-8-6-5-7-9-14)19(22)20(2,3)13-25(17,23)24/h5-12,18-19,21-22H,4,13H2,1-3H3/t18-,19?/m0/s1.
What are the key properties of (5S)-7-(ethylamino)-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(5S)-7-(ethylamino)-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 359.49 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(ethylamino)-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 54049674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).