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

C22H20N2O4S2 — CID 18906184

IUPACN-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
SMILESCC(Sc1cccc(NC(=O)c2cccs2)c1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H20N2O4S2/c1-14(21(25)23-16-7-8-18-19(13-16)28-10-9-27-18)30-17-5-2-4-15(12-17)24-22(26)20-6-3-11-29-20/h2-8,11-14H,9-10H2,1H3,(H,23,25)(H,24,26)
InChIKeyMVJLOXMUDJKMMW-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.89
Rot. Bonds6

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

N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide (PubChem CID 18906184) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
PubChem CID18906184
Molecular FormulaC22H20N2O4S2
Molecular Weight440.55 g/mol
Exact Mass440.09
IUPAC NameN-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
SMILESCC(Sc1cccc(NC(=O)c2cccs2)c1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H20N2O4S2/c1-14(21(25)23-16-7-8-18-19(13-16)28-10-9-27-18)30-17-5-2-4-15(12-17)24-22(26)20-6-3-11-29-20/h2-8,11-14H,9-10H2,1H3,(H,23,25)(H,24,26)
InChIKeyMVJLOXMUDJKMMW-UHFFFAOYSA-N
XLogP4.89
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901288
N-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906175
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905320
N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 19298748
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 19317185
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906129
N-[(E)-1-(2-chlorophenyl)-3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305377
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
CID 18905608
N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 9453653
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 7832101
N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 22778473
N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316322

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide (CID 18906184) is N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide is CC(Sc1cccc(NC(=O)c2cccs2)c1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide?
The InChIKey is MVJLOXMUDJKMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c1-14(21(25)23-16-7-8-18-19(13-16)28-10-9-27-18)30-17-5-2-4-15(12-17)24-22(26)20-6-3-11-29-20/h2-8,11-14H,9-10H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide?
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 18906184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).