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

C26H28N4O3S2 — CID 118462338

IUPACethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCN(CC)C3)sc2ccccc12
InChIInChI=1S/C26H28N4O3S2/c1-3-29-14-11-17-19(24(35-21(17)16-29)30-12-7-8-13-30)15-27-26(32)28-23-22(25(31)33-4-2)18-9-5-6-10-20(18)34-23/h5-10,12-13H,3-4,11,14-16H2,1-2H3,(H2,27,28,32)
InChIKeyHYWBINQJDSEUBZ-UHFFFAOYSA-N
MW508.67 g/mol
LogP5.63
Rot. Bonds7

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

ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-1-benzothiophene-3-carboxylate (PubChem CID 118462338) has the molecular formula C26H28N4O3S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-1-benzothiophene-3-carboxylate
PubChem CID118462338
Molecular FormulaC26H28N4O3S2
Molecular Weight508.67 g/mol
Exact Mass508.16
IUPAC Nameethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCN(CC)C3)sc2ccccc12
InChIInChI=1S/C26H28N4O3S2/c1-3-29-14-11-17-19(24(35-21(17)16-29)30-12-7-8-13-30)15-27-26(32)28-23-22(25(31)33-4-2)18-9-5-6-10-20(18)34-23/h5-10,12-13H,3-4,11,14-16H2,1-2H3,(H2,27,28,32)
InChIKeyHYWBINQJDSEUBZ-UHFFFAOYSA-N
XLogP5.63
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-1-benzothiophene-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]-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
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
methyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]benzoate
CID 20907828
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 6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 118462286
ethyl 2-[(6-ethyl-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577144
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
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
ethyl 2-[(2-bromo-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 123445373
tert-butyl N-[4-[[2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]butyl]carbamate
CID 126577133
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-1-benzothiophene-3-carboxylate?
The IUPAC name of 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) is ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCN(CC)C3)sc2ccccc12.
What is the InChIKey of ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-1-benzothiophene-3-carboxylate?
The InChIKey is HYWBINQJDSEUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S2/c1-3-29-14-11-17-19(24(35-21(17)16-29)30-12-7-8-13-30)15-27-26(32)28-23-22(25(31)33-4-2)18-9-5-6-10-20(18)34-23/h5-10,12-13H,3-4,11,14-16H2,1-2H3,(H2,27,28,32).
What are the key properties of ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-1-benzothiophene-3-carboxylate?
ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-1-benzothiophene-3-carboxylate has a molecular weight of 508.67 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 118462338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).