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

C18H25NO4S — CID 119214606

IUPAC2-[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2cc3c(s2)CCCCCC3)CCOCC1
InChIInChI=1S/C18H25NO4S/c20-16(21)12-18(7-9-23-10-8-18)19-17(22)15-11-13-5-3-1-2-4-6-14(13)24-15/h11H,1-10,12H2,(H,19,22)(H,20,21)
InChIKeyVYKGHPJVXJMYIZ-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.16
Rot. Bonds4

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

2-[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)oxan-4-yl]acetic acid (PubChem CID 119214606) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is 2-[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)oxan-4-yl]acetic acid
PubChem CID119214606
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name2-[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2cc3c(s2)CCCCCC3)CCOCC1
InChIInChI=1S/C18H25NO4S/c20-16(21)12-18(7-9-23-10-8-18)19-17(22)15-11-13-5-3-1-2-4-6-14(13)24-15/h11H,1-10,12H2,(H,19,22)(H,20,21)
InChIKeyVYKGHPJVXJMYIZ-UHFFFAOYSA-N
XLogP3.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[1-(hydroxymethyl)cyclobutyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 115877894
N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114314246
2-[1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]cyclobutyl]acetic acid
CID 79844441
2-[4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 119215417
N-[1-(hydroxymethyl)-4-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 62525954
N-(1-carbamothioylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 61120338
2-[4-(2,3-dihydro-1H-indene-4-carbonylamino)oxan-4-yl]acetic acid
CID 120686745
N-[(3-methyloxetan-3-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 78957753
2-[4-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]oxan-4-yl]acetic acid
CID 120521521
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
2-[1-(1-benzothiophene-2-carbonylamino)cyclopentyl]acetic acid
CID 64673369
N-[(1-aminocyclohexyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119404697

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)oxan-4-yl]acetic acid (CID 119214606) is 2-[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)oxan-4-yl]acetic acid is O=C(O)CC1(NC(=O)c2cc3c(s2)CCCCCC3)CCOCC1.
What is the InChIKey of 2-[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)oxan-4-yl]acetic acid?
The InChIKey is VYKGHPJVXJMYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c20-16(21)12-18(7-9-23-10-8-18)19-17(22)15-11-13-5-3-1-2-4-6-14(13)24-15/h11H,1-10,12H2,(H,19,22)(H,20,21).
What are the key properties of 2-[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)oxan-4-yl]acetic acid?
2-[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)oxan-4-yl]acetic acid has a molecular weight of 351.47 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 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)oxan-4-yl]acetic acid is sourced from PubChem (CID 119214606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).