ethyl 4,5-dimethyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]thiophene-3-carboxylate

C23H28N4O3S2 — CID 118462304

IUPACethyl 4,5-dimethyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCN(C)C3)sc(C)c1C
InChIInChI=1S/C23H28N4O3S2/c1-5-30-22(28)19-14(2)15(3)31-20(19)25-23(29)24-12-17-16-8-11-26(4)13-18(16)32-21(17)27-9-6-7-10-27/h6-7,9-10H,5,8,11-13H2,1-4H3,(H2,24,25,29)
InChIKeyYMKXJTADFBETGU-UHFFFAOYSA-N
MW472.64 g/mol
LogP4.70
Rot. Bonds6

About ethyl 4,5-dimethyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]thiophene-3-carboxylate (PubChem CID 118462304) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]thiophene-3-carboxylate
PubChem CID118462304
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC Nameethyl 4,5-dimethyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCN(C)C3)sc(C)c1C
InChIInChI=1S/C23H28N4O3S2/c1-5-30-22(28)19-14(2)15(3)31-20(19)25-23(29)24-12-17-16-8-11-26(4)13-18(16)32-21(17)27-9-6-7-10-27/h6-7,9-10H,5,8,11-13H2,1-4H3,(H2,24,25,29)
InChIKeyYMKXJTADFBETGU-UHFFFAOYSA-N
XLogP4.70
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4,5-dimethyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-1-benzothiophene-3-carboxylate
CID 118462338
ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 118462177
ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577170
1-(4-chlorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
CID 20907697
carbon dioxide;1-(3-ethyl-4,5-dimethylthiophen-2-yl)-3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
CID 158599538
ethyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 118462115
1-[3-methyl-5-(2-methylbutyl)thiophen-2-yl]-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
CID 138565030
ethyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 118462195
4-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-3-methyl-5-pyrrol-1-ylthiophene-2-carboxylic acid
CID 123324792
1-(2-methoxyphenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
CID 20907691
1-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 20907725
1-(3-fluorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
CID 20888428

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]thiophene-3-carboxylate (CID 118462304) is ethyl 4,5-dimethyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCN(C)C3)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]thiophene-3-carboxylate?
The InChIKey is YMKXJTADFBETGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-5-30-22(28)19-14(2)15(3)31-20(19)25-23(29)24-12-17-16-8-11-26(4)13-18(16)32-21(17)27-9-6-7-10-27/h6-7,9-10H,5,8,11-13H2,1-4H3,(H2,24,25,29).
What are the key properties of ethyl 4,5-dimethyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]thiophene-3-carboxylate has a molecular weight of 472.64 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 118462304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).