11-[2-[(3-methylthiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

C23H21NO4S2 — CID 10094735

IUPAC11-[2-[(3-methylthiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESCc1ccsc1C(=O)NCCSC1c2ccccc2COc2ccc(C(=O)O)cc21
InChIInChI=1S/C23H21NO4S2/c1-14-8-10-29-20(14)22(25)24-9-11-30-21-17-5-3-2-4-16(17)13-28-19-7-6-15(23(26)27)12-18(19)21/h2-8,10,12,21H,9,11,13H2,1H3,(H,24,25)(H,26,27)
InChIKeyYQQWXFXRYHWYJR-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.90
Rot. Bonds6

About 11-[2-[(3-methylthiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

11-[2-[(3-methylthiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10094735) has the molecular formula C23H21NO4S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 11-[2-[(3-methylthiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name11-[2-[(3-methylthiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10094735
Molecular FormulaC23H21NO4S2
Molecular Weight439.56 g/mol
Exact Mass439.09
IUPAC Name11-[2-[(3-methylthiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESCc1ccsc1C(=O)NCCSC1c2ccccc2COc2ccc(C(=O)O)cc21
InChIInChI=1S/C23H21NO4S2/c1-14-8-10-29-20(14)22(25)24-9-11-30-21-17-5-3-2-4-16(17)13-28-19-7-6-15(23(26)27)12-18(19)21/h2-8,10,12,21H,9,11,13H2,1H3,(H,24,25)(H,26,27)
InChIKeyYQQWXFXRYHWYJR-UHFFFAOYSA-N
XLogP4.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-[2-[(3-methylthiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid with MolForge

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Related Compounds

11-((2-((Thiophene-2-sulfonyl)amino)ethyl)sulfanyl)-6,11-dihydrodibenzo(b,e)oxepine-2-carboxylic acid
CID 3078925
11-((2-((Hydroxy(2-methoxyphenyl)methylidene)amino)ethyl)sulfanyl)-6,11-dihydrodibenzo(b,e)oxepine-2-carboxylic acid
CID 3078930
11-[2-(2-Hydroxy-benzoylamino)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 9980414
11-[2-(2,6-Dimethoxy-benzoylamino)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10073846
11-[2-(3-Benzyl-thioureido)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10253895
11-(2-Benzoylamino-ethylsulfanyl)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10364780
11-(2-Benzyloxycarbonylamino-ethylsulfanyl)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10366462
(2R)-2-benzyl-3-[4-propoxy-3-[[(4-thiophen-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid
CID 56929501
3-[4-[[5-(1,2,3,4-Tetrahydronaphthalen-1-ylcarbamoyl)thiophen-2-yl]methoxy]phenyl]hex-4-ynoic acid
CID 145951164
3-(4-Ethoxyphenyl)-3-(2-thienylcarbonylamino)propanoic acid
CID 3673913
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(2-methylpropoxy)benzoate
CID 2409587
US11584756, Example S-20
CID 155457415

Frequently Asked Questions

What is the IUPAC name of 11-[2-[(3-methylthiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 11-[2-[(3-methylthiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (CID 10094735) is 11-[2-[(3-methylthiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 11-[2-[(3-methylthiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 11-[2-[(3-methylthiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is Cc1ccsc1C(=O)NCCSC1c2ccccc2COc2ccc(C(=O)O)cc21.
What is the InChIKey of 11-[2-[(3-methylthiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is YQQWXFXRYHWYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S2/c1-14-8-10-29-20(14)22(25)24-9-11-30-21-17-5-3-2-4-16(17)13-28-19-7-6-15(23(26)27)12-18(19)21/h2-8,10,12,21H,9,11,13H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 11-[2-[(3-methylthiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
11-[2-[(3-methylthiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 439.56 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[(3-methylthiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10094735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).