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

C24H26F2N4O3S2 — CID 118462309

IUPACethyl 6,6-difluoro-2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCNC3)sc2c1CCC(F)(F)C2
InChIInChI=1S/C24H26F2N4O3S2/c1-2-33-22(31)19-15-5-7-24(25,26)11-17(15)34-20(19)29-23(32)28-12-16-14-6-8-27-13-18(14)35-21(16)30-9-3-4-10-30/h3-4,9-10,27H,2,5-8,11-13H2,1H3,(H2,28,29,32)
InChIKeyTXMHKZCHOLYLGJ-UHFFFAOYSA-N
MW520.63 g/mol
LogP4.87
Rot. Bonds6

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

ethyl 6,6-difluoro-2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 118462309) has the molecular formula C24H26F2N4O3S2 and a molecular weight of 520.63 g/mol. Its IUPAC name is ethyl 6,6-difluoro-2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,6-difluoro-2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID118462309
Molecular FormulaC24H26F2N4O3S2
Molecular Weight520.63 g/mol
Exact Mass520.14
IUPAC Nameethyl 6,6-difluoro-2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCNC3)sc2c1CCC(F)(F)C2
InChIInChI=1S/C24H26F2N4O3S2/c1-2-33-22(31)19-15-5-7-24(25,26)11-17(15)34-20(19)29-23(32)28-12-16-14-6-8-27-13-18(14)35-21(16)30-9-3-4-10-30/h3-4,9-10,27H,2,5-8,11-13H2,1H3,(H2,28,29,32)
InChIKeyTXMHKZCHOLYLGJ-UHFFFAOYSA-N
XLogP4.87
TPSA84.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 6,6-difluoro-2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-difluoro-2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6,6-difluoro-2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (CID 118462309) is ethyl 6,6-difluoro-2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6,6-difluoro-2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6,6-difluoro-2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCNC3)sc2c1CCC(F)(F)C2.
What is the InChIKey of ethyl 6,6-difluoro-2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is TXMHKZCHOLYLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O3S2/c1-2-33-22(31)19-15-5-7-24(25,26)11-17(15)34-20(19)29-23(32)28-12-16-14-6-8-27-13-18(14)35-21(16)30-9-3-4-10-30/h3-4,9-10,27H,2,5-8,11-13H2,1H3,(H2,28,29,32).
What are the key properties of ethyl 6,6-difluoro-2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
ethyl 6,6-difluoro-2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 520.63 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-difluoro-2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 118462309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).