N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide

C17H16N2O5S2 — CID 89236682

IUPACN-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(s1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C17H16N2O5S2/c1-2-16(20)18-17-7-11-9-19(10-15(11)25-17)26(21,22)12-3-4-13-14(8-12)24-6-5-23-13/h2-4,7-8H,1,5-6,9-10H2,(H,18,20)
InChIKeyCHVFXUDSFQMCJC-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.35
Rot. Bonds4

About N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide

N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide (PubChem CID 89236682) has the molecular formula C17H16N2O5S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
PubChem CID89236682
Molecular FormulaC17H16N2O5S2
Molecular Weight392.46 g/mol
Exact Mass392.05
IUPAC NameN-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(s1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C17H16N2O5S2/c1-2-16(20)18-17-7-11-9-19(10-15(11)25-17)26(21,22)12-3-4-13-14(8-12)24-6-5-23-13/h2-4,7-8H,1,5-6,9-10H2,(H,18,20)
InChIKeyCHVFXUDSFQMCJC-UHFFFAOYSA-N
XLogP2.35
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89236585
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]prop-2-enamide
CID 89238952
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,2,6,6-tetramethylpiperidin-4-yl]prop-2-enamide
CID 89236320
N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-2-carboxamide
CID 56765100
N-[3-methoxy-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-3-phenylpropanamide
CID 89237205
1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea
CID 71788168
N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)prop-2-enamide
CID 2724804
2-(benzenesulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydroisoindole
CID 56969169
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-amine
CID 63767552
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 1429043
(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8688934

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide?
The IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide (CID 89236682) is N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide.
What is the SMILES notation for N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide?
The canonical SMILES for N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(s1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2.
What is the InChIKey of N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide?
The InChIKey is CHVFXUDSFQMCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S2/c1-2-16(20)18-17-7-11-9-19(10-15(11)25-17)26(21,22)12-3-4-13-14(8-12)24-6-5-23-13/h2-4,7-8H,1,5-6,9-10H2,(H,18,20).
What are the key properties of N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide?
N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide has a molecular weight of 392.46 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide is sourced from PubChem (CID 89236682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).