ethyl 5-ethyl-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate

C22H29NO6S — CID 2955196

IUPACethyl 5-ethyl-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)c1cc(OCC)c(OCC)c(OCC)c1
InChIInChI=1S/C22H29NO6S/c1-6-15-13-16(22(25)29-10-5)21(30-15)23-20(24)14-11-17(26-7-2)19(28-9-4)18(12-14)27-8-3/h11-13H,6-10H2,1-5H3,(H,23,24)
InChIKeyKZWMRQRADHSHEK-UHFFFAOYSA-N
MW435.54 g/mol
LogP4.94
Rot. Bonds11

About ethyl 5-ethyl-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate

ethyl 5-ethyl-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate (PubChem CID 2955196) has the molecular formula C22H29NO6S and a molecular weight of 435.54 g/mol. Its IUPAC name is ethyl 5-ethyl-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate
PubChem CID2955196
Molecular FormulaC22H29NO6S
Molecular Weight435.54 g/mol
Exact Mass435.17
IUPAC Nameethyl 5-ethyl-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)c1cc(OCC)c(OCC)c(OCC)c1
InChIInChI=1S/C22H29NO6S/c1-6-15-13-16(22(25)29-10-5)21(30-15)23-20(24)14-11-17(26-7-2)19(28-9-4)18(12-14)27-8-3/h11-13H,6-10H2,1-5H3,(H,23,24)
InChIKeyKZWMRQRADHSHEK-UHFFFAOYSA-N
XLogP4.94
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Flt-3 inhibitor
CID 1048845
2-(3,4-Dimethoxybenzamido)-4,5-dimethylthiophene-3-carboxamide
CID 841038
ethyl 5-acetyl-2-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}-4-methylthiophene-3-carboxylate
CID 1181173
2-(3,4-Dimethoxybenzamido)thiophene-3-carboxamide
CID 4106590
5-Ethyl-2-(3,4,5-trimethoxybenzamido)thiophene-3-carboxylic acid
CID 1082731
5,5-Dimethyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
CID 1219199
Ethyl 4-cyano-5-(3,5-dimethoxybenzamido)-3-methylthiophene-2-carboxylate
CID 1684186
4-p-Tolyl-2-(3,4,5-trimethoxy-benzoylamino)-thiophene-3-carboxylic acid
CID 1082733
2-[(3,4-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2225147
ethyl 2-({(2E)-3-[3-methoxy-4-(pentyloxy)phenyl]prop-2-enoyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5710728
2-(3,4-dimethoxybenzamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2171072
Ethyl 2-(3,4,5-trimethoxybenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 983237

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate (CID 2955196) is ethyl 5-ethyl-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)c1cc(OCC)c(OCC)c(OCC)c1.
What is the InChIKey of ethyl 5-ethyl-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is KZWMRQRADHSHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6S/c1-6-15-13-16(22(25)29-10-5)21(30-15)23-20(24)14-11-17(26-7-2)19(28-9-4)18(12-14)27-8-3/h11-13H,6-10H2,1-5H3,(H,23,24).
What are the key properties of ethyl 5-ethyl-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate?
ethyl 5-ethyl-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 435.54 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2955196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).