N-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C22H18N2O4S — CID 100737104

IUPACN-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)/C(=C/c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C22H18N2O4S/c25-21(15-5-2-1-3-6-15)24-18(14-17-7-4-12-29-17)22(26)23-16-8-9-19-20(13-16)28-11-10-27-19/h1-9,12-14H,10-11H2,(H,23,26)(H,24,25)/b18-14-
InChIKeyRHKLFAYCHXBCMV-JXAWBTAJSA-N
MW406.46 g/mol
LogP3.93
Rot. Bonds5

About N-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 100737104) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is N-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID100737104
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC NameN-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)/C(=C/c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C22H18N2O4S/c25-21(15-5-2-1-3-6-15)24-18(14-17-7-4-12-29-17)22(26)23-16-8-9-19-20(13-16)28-11-10-27-19/h1-9,12-14H,10-11H2,(H,23,26)(H,24,25)/b18-14-
InChIKeyRHKLFAYCHXBCMV-JXAWBTAJSA-N
XLogP3.93
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(3-anilino-3-oxo-1-thiophen-2-ylprop-1-en-2-yl)benzamide
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N-[(Z)-3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
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CID 997452
N-[(Z)-3-(2-hydroxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22303810
N-[3-[2-[2-[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]ethylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3093250
N-[(Z)-3-[3-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19312927
N-[(Z)-3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19714725
N-[(Z)-3-(3,4-dimethylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
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N-[(E)-3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide
CID 5347264
N-[(Z)-3-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22787878
N-[(Z)-3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19714554

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 100737104) is N-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is O=C(Nc1ccc2c(c1)OCCO2)/C(=C/c1cccs1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is RHKLFAYCHXBCMV-JXAWBTAJSA-N. The full InChI is InChI=1S/C22H18N2O4S/c25-21(15-5-2-1-3-6-15)24-18(14-17-7-4-12-29-17)22(26)23-16-8-9-19-20(13-16)28-11-10-27-19/h1-9,12-14H,10-11H2,(H,23,26)(H,24,25)/b18-14-.
What are the key properties of N-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
N-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 406.46 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 100737104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).