N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide

C21H18N2O4S2 — CID 22778473

IUPACN-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
SMILESO=C(CSc1ccc(NC(=O)c2cccs2)cc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H18N2O4S2/c24-20(22-15-5-8-17-18(12-15)27-10-9-26-17)13-29-16-6-3-14(4-7-16)23-21(25)19-2-1-11-28-19/h1-8,11-12H,9-10,13H2,(H,22,24)(H,23,25)
InChIKeyVOKKRKVPWCMROH-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.50
Rot. Bonds6

About N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide

N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide (PubChem CID 22778473) has the molecular formula C21H18N2O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
PubChem CID22778473
Molecular FormulaC21H18N2O4S2
Molecular Weight426.52 g/mol
Exact Mass426.07
IUPAC NameN-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
SMILESO=C(CSc1ccc(NC(=O)c2cccs2)cc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H18N2O4S2/c24-20(22-15-5-8-17-18(12-15)27-10-9-26-17)13-29-16-6-3-14(4-7-16)23-21(25)19-2-1-11-28-19/h1-8,11-12H,9-10,13H2,(H,22,24)(H,23,25)
InChIKeyVOKKRKVPWCMROH-UHFFFAOYSA-N
XLogP4.50
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[(Z)-3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19715010
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 6460151
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2958672
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
N-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 22775651
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
N-[3-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 19298764
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-2-thiophen-2-ylacetamide
CID 94297417
2-(3,4-difluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7737032
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906184
N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide
CID 112989143
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide
CID 7458007

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide (CID 22778473) is N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide is O=C(CSc1ccc(NC(=O)c2cccs2)cc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide?
The InChIKey is VOKKRKVPWCMROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S2/c24-20(22-15-5-8-17-18(12-15)27-10-9-26-17)13-29-16-6-3-14(4-7-16)23-21(25)19-2-1-11-28-19/h1-8,11-12H,9-10,13H2,(H,22,24)(H,23,25).
What are the key properties of N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide?
N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 22778473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).