methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]thiophene-2-carboxylate

C16H14ClNO5S — CID 16575035

IUPACmethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C16H14ClNO5S/c1-21-16(20)15-11(2-5-24-15)18-13(19)8-9-6-10(17)14-12(7-9)22-3-4-23-14/h2,5-7H,3-4,8H2,1H3,(H,18,19)
InChIKeySFPVTQUCMFJWBD-UHFFFAOYSA-N
MW367.81 g/mol
LogP3.14
Rot. Bonds4

About methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]thiophene-2-carboxylate (PubChem CID 16575035) has the molecular formula C16H14ClNO5S and a molecular weight of 367.81 g/mol. Its IUPAC name is methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]thiophene-2-carboxylate
PubChem CID16575035
Molecular FormulaC16H14ClNO5S
Molecular Weight367.81 g/mol
Exact Mass367.03
IUPAC Namemethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C16H14ClNO5S/c1-21-16(20)15-11(2-5-24-15)18-13(19)8-9-6-10(17)14-12(7-9)22-3-4-23-14/h2,5-7H,3-4,8H2,1H3,(H,18,19)
InChIKeySFPVTQUCMFJWBD-UHFFFAOYSA-N
XLogP3.14
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylphenyl)acetamide
CID 51276762
methyl 3-[(2-pyridin-4-ylacetyl)amino]thiophene-2-carboxylate
CID 43623574
methyl 3-[(2-thiophen-3-ylacetyl)amino]thiophene-2-carboxylate
CID 43408027
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 17407194
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17406849
methyl 3-[[2-(3-methoxyphenyl)acetyl]amino]thiophene-2-carboxylate
CID 27805316
methyl 3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-2-carboxylate
CID 896829
N-(2-acetylphenyl)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 34805930
N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide
CID 55880096
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 60519291
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]acetamide
CID 18280392

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]thiophene-2-carboxylate (CID 16575035) is methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is SFPVTQUCMFJWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO5S/c1-21-16(20)15-11(2-5-24-15)18-13(19)8-9-6-10(17)14-12(7-9)22-3-4-23-14/h2,5-7H,3-4,8H2,1H3,(H,18,19).
What are the key properties of methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 367.81 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 16575035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).