1-[2-[2-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-2-(4-methoxyphenyl)ethanone

C29H30FNO6S2 — CID 146915214

IUPAC1-[2-[2-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)c2c(CC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)sc3c2CCCC3)cc1
InChIInChI=1S/C29H30FNO6S2/c1-36-20-8-6-19(7-9-20)16-26(33)29-22-4-2-3-5-27(22)38-28(29)18-25(32)23-17-21(10-11-24(23)30)39(34,35)31-12-14-37-15-13-31/h6-11,17H,2-5,12-16,18H2,1H3
InChIKeyACCHDRWVZKYUKH-UHFFFAOYSA-N
MW571.69 g/mol
LogP4.65
Rot. Bonds9

About 1-[2-[2-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-2-(4-methoxyphenyl)ethanone

1-[2-[2-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 146915214) has the molecular formula C29H30FNO6S2 and a molecular weight of 571.69 g/mol. Its IUPAC name is 1-[2-[2-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[2-[2-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID146915214
Molecular FormulaC29H30FNO6S2
Molecular Weight571.69 g/mol
Exact Mass571.15
IUPAC Name1-[2-[2-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)c2c(CC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)sc3c2CCCC3)cc1
InChIInChI=1S/C29H30FNO6S2/c1-36-20-8-6-19(7-9-20)16-26(33)29-22-4-2-3-5-27(22)38-28(29)18-25(32)23-17-21(10-11-24(23)30)39(34,35)31-12-14-37-15-13-31/h6-11,17H,2-5,12-16,18H2,1H3
InChIKeyACCHDRWVZKYUKH-UHFFFAOYSA-N
XLogP4.65
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.69
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-[2-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-2-(4-methoxyphenyl)ethanone with MolForge

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Related Compounds

2-(4-methoxyphenyl)-1-[2-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]ethanone
CID 161146856
N-(4-methoxyphenyl)-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 71244041
2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 62988361
(4-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16578079
(4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 4263507
2-(4-methoxyphenyl)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 2662285
[2-(2,5-diethylphenyl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 42986052
N'-[2-(4-methoxyphenyl)acetyl]-3-morpholin-4-ylsulfonylbenzohydrazide
CID 43002307
methyl 2-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55362940
(4-chloro-3,5-dimethylphenyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 52647847
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 3560058
2-(4-methoxyphenoxy)ethyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2652262

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[2-[2-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-2-(4-methoxyphenyl)ethanone (CID 146915214) is 1-[2-[2-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[2-[2-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[2-[2-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)c2c(CC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)sc3c2CCCC3)cc1.
What is the InChIKey of 1-[2-[2-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is ACCHDRWVZKYUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO6S2/c1-36-20-8-6-19(7-9-20)16-26(33)29-22-4-2-3-5-27(22)38-28(29)18-25(32)23-17-21(10-11-24(23)30)39(34,35)31-12-14-37-15-13-31/h6-11,17H,2-5,12-16,18H2,1H3.
What are the key properties of 1-[2-[2-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-2-(4-methoxyphenyl)ethanone?
1-[2-[2-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 571.69 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 146915214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).