N-[4-[2-[[6-acetyl-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide

C34H29N3O5S — CID 155968106

IUPACN-[4-[2-[[6-acetyl-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide
SMILESCC(=O)N1CCc2c(sc(NC(=O)Cc3ccc(NC(=O)c4cc5ccccc5o4)cc3)c2C(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C34H29N3O5S/c1-20-7-11-23(12-8-20)32(40)31-26-15-16-37(21(2)38)19-29(26)43-34(31)36-30(39)17-22-9-13-25(14-10-22)35-33(41)28-18-24-5-3-4-6-27(24)42-28/h3-14,18H,15-17,19H2,1-2H3,(H,35,41)(H,36,39)
InChIKeyJQLUSIIKKXEBDO-UHFFFAOYSA-N
MW591.69 g/mol
LogP6.37
Rot. Bonds7

About N-[4-[2-[[6-acetyl-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide

N-[4-[2-[[6-acetyl-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 155968106) has the molecular formula C34H29N3O5S and a molecular weight of 591.69 g/mol. Its IUPAC name is N-[4-[2-[[6-acetyl-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[[6-acetyl-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide
PubChem CID155968106
Molecular FormulaC34H29N3O5S
Molecular Weight591.69 g/mol
Exact Mass591.18
IUPAC NameN-[4-[2-[[6-acetyl-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide
SMILESCC(=O)N1CCc2c(sc(NC(=O)Cc3ccc(NC(=O)c4cc5ccccc5o4)cc3)c2C(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C34H29N3O5S/c1-20-7-11-23(12-8-20)32(40)31-26-15-16-37(21(2)38)19-29(26)43-34(31)36-30(39)17-22-9-13-25(14-10-22)35-33(41)28-18-24-5-3-4-6-27(24)42-28/h3-14,18H,15-17,19H2,1-2H3,(H,35,41)(H,36,39)
InChIKeyJQLUSIIKKXEBDO-UHFFFAOYSA-N
XLogP6.37
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[[6-acetyl-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[6-acetyl-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[2-[[6-acetyl-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide (CID 155968106) is N-[4-[2-[[6-acetyl-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[2-[[6-acetyl-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[2-[[6-acetyl-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide is CC(=O)N1CCc2c(sc(NC(=O)Cc3ccc(NC(=O)c4cc5ccccc5o4)cc3)c2C(=O)c2ccc(C)cc2)C1.
What is the InChIKey of N-[4-[2-[[6-acetyl-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is JQLUSIIKKXEBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3O5S/c1-20-7-11-23(12-8-20)32(40)31-26-15-16-37(21(2)38)19-29(26)43-34(31)36-30(39)17-22-9-13-25(14-10-22)35-33(41)28-18-24-5-3-4-6-27(24)42-28/h3-14,18H,15-17,19H2,1-2H3,(H,35,41)(H,36,39).
What are the key properties of N-[4-[2-[[6-acetyl-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide?
N-[4-[2-[[6-acetyl-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 591.69 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[6-acetyl-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 155968106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).