(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide

C19H18N2O3S — CID 92708945

IUPAC(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide
SMILESO=C(C[C@@H](c1cccs1)n1cccc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N2O3S/c22-19(20-14-5-6-16-17(12-14)24-10-9-23-16)13-15(18-4-3-11-25-18)21-7-1-2-8-21/h1-8,11-12,15H,9-10,13H2,(H,20,22)/t15-/m0/s1
InChIKeyFLFHBLUKFLPGAZ-HNNXBMFYSA-N
MW354.43 g/mol
LogP3.94
Rot. Bonds5

About (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide

(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide (PubChem CID 92708945) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide
PubChem CID92708945
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide
SMILESO=C(C[C@@H](c1cccs1)n1cccc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N2O3S/c22-19(20-14-5-6-16-17(12-14)24-10-9-23-16)13-15(18-4-3-11-25-18)21-7-1-2-8-21/h1-8,11-12,15H,9-10,13H2,(H,20,22)/t15-/m0/s1
InChIKeyFLFHBLUKFLPGAZ-HNNXBMFYSA-N
XLogP3.94
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide
CID 46342482
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluorophenyl)-3-pyrrol-1-ylpropanamide
CID 46342799
N-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)-3-pyrrol-1-ylpropanamide
CID 46342795
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrol-1-ylacetamide
CID 110688633
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 41142715
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 6460151
N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-3-pyrrol-1-ylpropanamide
CID 46342870
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4-thiophen-2-ylbutanamide
CID 26712354
2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiophen-2-ylacetamide
CID 115285855
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(1,3-thiazol-2-yl)butanediamide
CID 23907193
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazol-1-ylbutanamide
CID 46340042

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide?
The IUPAC name of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide (CID 92708945) is (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide.
What is the SMILES notation for (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide?
The canonical SMILES for (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide is O=C(C[C@@H](c1cccs1)n1cccc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide?
The InChIKey is FLFHBLUKFLPGAZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c22-19(20-14-5-6-16-17(12-14)24-10-9-23-16)13-15(18-4-3-11-25-18)21-7-1-2-8-21/h1-8,11-12,15H,9-10,13H2,(H,20,22)/t15-/m0/s1.
What are the key properties of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide?
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide has a molecular weight of 354.43 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 92708945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).