N-[(3,4-difluorophenyl)methyl]-5-[5-[2-(4-fluorophenyl)ethyl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]thiophene-2-carboxamide

C30H23F3N4O4S2 — CID 176673786

IUPACN-[(3,4-difluorophenyl)methyl]-5-[5-[2-(4-fluorophenyl)ethyl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]thiophene-2-carboxamide
SMILESCc1nnc(-c2c(CCc3ccc(F)cc3)nc3c(c2-c2ccc(C(=O)NCc4ccc(F)c(F)c4)s2)S(=O)(=O)CC3)o1
InChIInChI=1S/C30H23F3N4O4S2/c1-16-36-37-30(41-16)26-22(9-5-17-2-6-19(31)7-3-17)35-23-12-13-43(39,40)28(23)27(26)24-10-11-25(42-24)29(38)34-15-18-4-8-20(32)21(33)14-18/h2-4,6-8,10-11,14H,5,9,12-13,15H2,1H3,(H,34,38)
InChIKeyNLIMWIXPNXXTSX-UHFFFAOYSA-N
MW624.67 g/mol
LogP5.63
Rot. Bonds8

About N-[(3,4-difluorophenyl)methyl]-5-[5-[2-(4-fluorophenyl)ethyl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]thiophene-2-carboxamide

N-[(3,4-difluorophenyl)methyl]-5-[5-[2-(4-fluorophenyl)ethyl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]thiophene-2-carboxamide (PubChem CID 176673786) has the molecular formula C30H23F3N4O4S2 and a molecular weight of 624.67 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-5-[5-[2-(4-fluorophenyl)ethyl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-5-[5-[2-(4-fluorophenyl)ethyl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]thiophene-2-carboxamide
PubChem CID176673786
Molecular FormulaC30H23F3N4O4S2
Molecular Weight624.67 g/mol
Exact Mass624.11
IUPAC NameN-[(3,4-difluorophenyl)methyl]-5-[5-[2-(4-fluorophenyl)ethyl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]thiophene-2-carboxamide
SMILESCc1nnc(-c2c(CCc3ccc(F)cc3)nc3c(c2-c2ccc(C(=O)NCc4ccc(F)c(F)c4)s2)S(=O)(=O)CC3)o1
InChIInChI=1S/C30H23F3N4O4S2/c1-16-36-37-30(41-16)26-22(9-5-17-2-6-19(31)7-3-17)35-23-12-13-43(39,40)28(23)27(26)24-10-11-25(42-24)29(38)34-15-18-4-8-20(32)21(33)14-18/h2-4,6-8,10-11,14H,5,9,12-13,15H2,1H3,(H,34,38)
InChIKeyNLIMWIXPNXXTSX-UHFFFAOYSA-N
XLogP5.63
TPSA115.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.67
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-5-[5-[2-(4-fluorophenyl)ethyl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-5-[5-[2-(4-fluorophenyl)ethyl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]thiophene-2-carboxamide (CID 176673786) is N-[(3,4-difluorophenyl)methyl]-5-[5-[2-(4-fluorophenyl)ethyl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-5-[5-[2-(4-fluorophenyl)ethyl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-5-[5-[2-(4-fluorophenyl)ethyl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]thiophene-2-carboxamide is Cc1nnc(-c2c(CCc3ccc(F)cc3)nc3c(c2-c2ccc(C(=O)NCc4ccc(F)c(F)c4)s2)S(=O)(=O)CC3)o1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-5-[5-[2-(4-fluorophenyl)ethyl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]thiophene-2-carboxamide?
The InChIKey is NLIMWIXPNXXTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N4O4S2/c1-16-36-37-30(41-16)26-22(9-5-17-2-6-19(31)7-3-17)35-23-12-13-43(39,40)28(23)27(26)24-10-11-25(42-24)29(38)34-15-18-4-8-20(32)21(33)14-18/h2-4,6-8,10-11,14H,5,9,12-13,15H2,1H3,(H,34,38).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-5-[5-[2-(4-fluorophenyl)ethyl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]thiophene-2-carboxamide?
N-[(3,4-difluorophenyl)methyl]-5-[5-[2-(4-fluorophenyl)ethyl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]thiophene-2-carboxamide has a molecular weight of 624.67 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-5-[5-[2-(4-fluorophenyl)ethyl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]thiophene-2-carboxamide is sourced from PubChem (CID 176673786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).