[3-amino-5-(1,3-benzodioxol-5-ylamino)thiophen-2-yl]-(4-methylphenyl)methanone

C19H16N2O3S — CID 141278033

IUPAC[3-amino-5-(1,3-benzodioxol-5-ylamino)thiophen-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2sc(Nc3ccc4c(c3)OCO4)cc2N)cc1
InChIInChI=1S/C19H16N2O3S/c1-11-2-4-12(5-3-11)18(22)19-14(20)9-17(25-19)21-13-6-7-15-16(8-13)24-10-23-15/h2-9,21H,10,20H2,1H3
InChIKeyPNYWPZRNVLFHOC-UHFFFAOYSA-N
MW352.42 g/mol
LogP4.34
Rot. Bonds4

About [3-amino-5-(1,3-benzodioxol-5-ylamino)thiophen-2-yl]-(4-methylphenyl)methanone

[3-amino-5-(1,3-benzodioxol-5-ylamino)thiophen-2-yl]-(4-methylphenyl)methanone (PubChem CID 141278033) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is [3-amino-5-(1,3-benzodioxol-5-ylamino)thiophen-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-amino-5-(1,3-benzodioxol-5-ylamino)thiophen-2-yl]-(4-methylphenyl)methanone
PubChem CID141278033
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name[3-amino-5-(1,3-benzodioxol-5-ylamino)thiophen-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2sc(Nc3ccc4c(c3)OCO4)cc2N)cc1
InChIInChI=1S/C19H16N2O3S/c1-11-2-4-12(5-3-11)18(22)19-14(20)9-17(25-19)21-13-6-7-15-16(8-13)24-10-23-15/h2-9,21H,10,20H2,1H3
InChIKeyPNYWPZRNVLFHOC-UHFFFAOYSA-N
XLogP4.34
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-amino-4-(1,3-benzodioxol-5-ylamino)phenyl]ethanone
CID 96667508
2-amino-N-(1,3-benzodioxol-5-yl)-5-methylbenzamide
CID 62059841
N-[5-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-4-methylbenzamide
CID 113036144
1,3-benzodioxol-5-yl-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]methanone
CID 11964460
1-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4812974
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2594208
5-amino-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxylic acid
CID 81440039
2-[6-(4-methylbenzoyl)-1,3-benzodioxol-5-yl]acetic acid
CID 22679082
furo[2,3-f][1,3]benzodioxol-6-yl-(4-methylphenyl)methanone
CID 60587967
4-(1,3-benzodioxol-5-ylamino)-2-methylbenzenecarbothioamide
CID 81278869
(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(1,3-benzodioxol-5-yl)methanone
CID 126496551

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(1,3-benzodioxol-5-ylamino)thiophen-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [3-amino-5-(1,3-benzodioxol-5-ylamino)thiophen-2-yl]-(4-methylphenyl)methanone (CID 141278033) is [3-amino-5-(1,3-benzodioxol-5-ylamino)thiophen-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [3-amino-5-(1,3-benzodioxol-5-ylamino)thiophen-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [3-amino-5-(1,3-benzodioxol-5-ylamino)thiophen-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2sc(Nc3ccc4c(c3)OCO4)cc2N)cc1.
What is the InChIKey of [3-amino-5-(1,3-benzodioxol-5-ylamino)thiophen-2-yl]-(4-methylphenyl)methanone?
The InChIKey is PNYWPZRNVLFHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-11-2-4-12(5-3-11)18(22)19-14(20)9-17(25-19)21-13-6-7-15-16(8-13)24-10-23-15/h2-9,21H,10,20H2,1H3.
What are the key properties of [3-amino-5-(1,3-benzodioxol-5-ylamino)thiophen-2-yl]-(4-methylphenyl)methanone?
[3-amino-5-(1,3-benzodioxol-5-ylamino)thiophen-2-yl]-(4-methylphenyl)methanone has a molecular weight of 352.42 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(1,3-benzodioxol-5-ylamino)thiophen-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 141278033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).