2-[[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)benzoyl]amino]acetic acid

C20H22N2O4S — CID 45435038

IUPAC2-[[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(NC(=O)c2cc3c(s2)CCCCCC3)cc1
InChIInChI=1S/C20H22N2O4S/c23-18(24)12-21-19(25)13-7-9-15(10-8-13)22-20(26)17-11-14-5-3-1-2-4-6-16(14)27-17/h7-11H,1-6,12H2,(H,21,25)(H,22,26)(H,23,24)
InChIKeyHFDKARRLCAXXHW-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.47
Rot. Bonds5

About 2-[[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)benzoyl]amino]acetic acid

2-[[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)benzoyl]amino]acetic acid (PubChem CID 45435038) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)benzoyl]amino]acetic acid
PubChem CID45435038
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-[[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(NC(=O)c2cc3c(s2)CCCCCC3)cc1
InChIInChI=1S/C20H22N2O4S/c23-18(24)12-21-19(25)13-7-9-15(10-8-13)22-20(26)17-11-14-5-3-1-2-4-6-16(14)27-17/h7-11H,1-6,12H2,(H,21,25)(H,22,26)(H,23,24)
InChIKeyHFDKARRLCAXXHW-UHFFFAOYSA-N
XLogP3.47
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)benzoyl]amino]acetic acid with MolForge

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Related Compounds

3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]propanoic acid
CID 119252527
N-[4-(hydroxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792801
N-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 31416820
4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide
CID 55349373
N-(4-sulfamoylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 9034844
N-[4-(2-chloroethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114299179
S-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)phenyl] N,N-dimethylcarbamothioate
CID 56579842
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N-[4-(2-methylpropanoylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 26286826
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 37438512
N-(3-acetylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7959040
N-[4-(2-methoxyethoxy)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46433939

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)benzoyl]amino]acetic acid (CID 45435038) is 2-[[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(NC(=O)c2cc3c(s2)CCCCCC3)cc1.
What is the InChIKey of 2-[[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)benzoyl]amino]acetic acid?
The InChIKey is HFDKARRLCAXXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c23-18(24)12-21-19(25)13-7-9-15(10-8-13)22-20(26)17-11-14-5-3-1-2-4-6-16(14)27-17/h7-11H,1-6,12H2,(H,21,25)(H,22,26)(H,23,24).
What are the key properties of 2-[[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)benzoyl]amino]acetic acid?
2-[[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)benzoyl]amino]acetic acid has a molecular weight of 386.47 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)benzoyl]amino]acetic acid is sourced from PubChem (CID 45435038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).