methyl 3-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]thiophene-2-carboxylate

C18H19NO5S — CID 43034629

IUPACmethyl 3-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]thiophene-2-carboxylate
SMILESC=CCc1cc(C(=O)Nc2ccsc2C(=O)OC)cc(OC)c1OC
InChIInChI=1S/C18H19NO5S/c1-5-6-11-9-12(10-14(22-2)15(11)23-3)17(20)19-13-7-8-25-16(13)18(21)24-4/h5,7-10H,1,6H2,2-4H3,(H,19,20)
InChIKeyDKXVPSCOOGQRHW-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.53
Rot. Bonds7

About methyl 3-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]thiophene-2-carboxylate

methyl 3-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]thiophene-2-carboxylate (PubChem CID 43034629) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is methyl 3-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]thiophene-2-carboxylate
PubChem CID43034629
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Namemethyl 3-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]thiophene-2-carboxylate
SMILESC=CCc1cc(C(=O)Nc2ccsc2C(=O)OC)cc(OC)c1OC
InChIInChI=1S/C18H19NO5S/c1-5-6-11-9-12(10-14(22-2)15(11)23-3)17(20)19-13-7-8-25-16(13)18(21)24-4/h5,7-10H,1,6H2,2-4H3,(H,19,20)
InChIKeyDKXVPSCOOGQRHW-UHFFFAOYSA-N
XLogP3.53
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2-carboxylic acid
CID 16774257
N-(2-bromophenyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 31841522
N-(2-fluorophenyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 17413361
N-(2-acetylphenyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 31842136
N-[2-(ethylaminomethyl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 119440133
methyl 2-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 18103816
3,4-dimethoxy-5-prop-2-enyl-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 35359192
N-(3-chloro-4-methoxyphenyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 27256082
3,4-dimethoxy-N-(3-methylbutan-2-yl)-5-prop-2-enylbenzamide
CID 43035063
3,4-dimethoxy-N-(2-methylpropyl)-5-prop-2-enylbenzamide
CID 18106056
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 17424042
3,4-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]-5-prop-2-enylbenzamide
CID 31850269

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]thiophene-2-carboxylate (CID 43034629) is methyl 3-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]thiophene-2-carboxylate is C=CCc1cc(C(=O)Nc2ccsc2C(=O)OC)cc(OC)c1OC.
What is the InChIKey of methyl 3-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]thiophene-2-carboxylate?
The InChIKey is DKXVPSCOOGQRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-5-6-11-9-12(10-14(22-2)15(11)23-3)17(20)19-13-7-8-25-16(13)18(21)24-4/h5,7-10H,1,6H2,2-4H3,(H,19,20).
What are the key properties of methyl 3-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]thiophene-2-carboxylate?
methyl 3-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]thiophene-2-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 43034629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).