methyl 3-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-2-carboxylate

C21H22N4O3S — CID 53161169

IUPACmethyl 3-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-2-carboxylate
SMILESCCn1cc(C2=CCN(C(=O)Nc3ccsc3C(=O)OC)CC2)c2cccnc21
InChIInChI=1S/C21H22N4O3S/c1-3-24-13-16(15-5-4-9-22-19(15)24)14-6-10-25(11-7-14)21(27)23-17-8-12-29-18(17)20(26)28-2/h4-6,8-9,12-13H,3,7,10-11H2,1-2H3,(H,23,27)
InChIKeySMDASHOATBCELW-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.23
Rot. Bonds4

About methyl 3-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 53161169) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is methyl 3-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-2-carboxylate
PubChem CID53161169
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Namemethyl 3-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-2-carboxylate
SMILESCCn1cc(C2=CCN(C(=O)Nc3ccsc3C(=O)OC)CC2)c2cccnc21
InChIInChI=1S/C21H22N4O3S/c1-3-24-13-16(15-5-4-9-22-19(15)24)14-6-10-25(11-7-14)21(27)23-17-8-12-29-18(17)20(26)28-2/h4-6,8-9,12-13H,3,7,10-11H2,1-2H3,(H,23,27)
InChIKeySMDASHOATBCELW-UHFFFAOYSA-N
XLogP4.23
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophen-2-yl]ethyl 1H-indole-3-carboxylate
CID 145989695
Ex. Cpd. 42
CID 134164087
5-Acetyl-4-methyl-2-[2-(3-methyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetylamino]-thiophene-3-carboxylic acid ethyl ester
CID 646857
Ethyl 4-(3-{3-[(thiophen-2-YL)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}propanamido)benzoate
CID 16009266
Methyl 2-phenyl-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate
CID 51359845
Methyl 2-(4-methylphenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate
CID 51359846
Methyl 2-(4-fluorophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate
CID 51359847
methyl 5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 137654829
US10807986, Example 42
CID 140834546
ethyl 4-((7-(thiophen-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)benzoate
CID 155280551
Methyl 9-(thiophen-2-ylmethyl)pyrido[2,3-b]indole-3-carboxylate
CID 127026316
Methyl 9-(thiophen-3-ylmethyl)pyrido[2,3-b]indole-3-carboxylate
CID 127026616

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-2-carboxylate (CID 53161169) is methyl 3-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-2-carboxylate is CCn1cc(C2=CCN(C(=O)Nc3ccsc3C(=O)OC)CC2)c2cccnc21.
What is the InChIKey of methyl 3-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is SMDASHOATBCELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-24-13-16(15-5-4-9-22-19(15)24)14-6-10-25(11-7-14)21(27)23-17-8-12-29-18(17)20(26)28-2/h4-6,8-9,12-13H,3,7,10-11H2,1-2H3,(H,23,27).
What are the key properties of methyl 3-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 53161169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).