N-[2-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)phenyl]furo[3,2-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C34H31N3O3S — CID 66779332

IUPACN-[2-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)phenyl]furo[3,2-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1ccnc2cc(-c3ccc(C(=O)N4CCCC4)cc3)oc12
InChIInChI=1S/C34H31N3O3S/c1-21-25(8-6-9-27(21)36-33(38)31-19-24-7-2-3-10-30(24)41-31)26-15-16-35-28-20-29(40-32(26)28)22-11-13-23(14-12-22)34(39)37-17-4-5-18-37/h6,8-9,11-16,19-20H,2-5,7,10,17-18H2,1H3,(H,36,38)
InChIKeyHEEPPPBAKNKNSN-UHFFFAOYSA-N
MW561.71 g/mol
LogP7.90
Rot. Bonds5

About N-[2-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)phenyl]furo[3,2-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[2-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)phenyl]furo[3,2-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 66779332) has the molecular formula C34H31N3O3S and a molecular weight of 561.71 g/mol. Its IUPAC name is N-[2-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)phenyl]furo[3,2-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)phenyl]furo[3,2-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID66779332
Molecular FormulaC34H31N3O3S
Molecular Weight561.71 g/mol
Exact Mass561.21
IUPAC NameN-[2-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)phenyl]furo[3,2-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1ccnc2cc(-c3ccc(C(=O)N4CCCC4)cc3)oc12
InChIInChI=1S/C34H31N3O3S/c1-21-25(8-6-9-27(21)36-33(38)31-19-24-7-2-3-10-30(24)41-31)26-15-16-35-28-20-29(40-32(26)28)22-11-13-23(14-12-22)34(39)37-17-4-5-18-37/h6,8-9,11-16,19-20H,2-5,7,10,17-18H2,1H3,(H,36,38)
InChIKeyHEEPPPBAKNKNSN-UHFFFAOYSA-N
XLogP7.90
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.71
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)phenyl]furo[3,2-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)phenyl]furo[3,2-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)phenyl]furo[3,2-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 66779332) is N-[2-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)phenyl]furo[3,2-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)phenyl]furo[3,2-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)phenyl]furo[3,2-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1ccnc2cc(-c3ccc(C(=O)N4CCCC4)cc3)oc12.
What is the InChIKey of N-[2-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)phenyl]furo[3,2-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is HEEPPPBAKNKNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O3S/c1-21-25(8-6-9-27(21)36-33(38)31-19-24-7-2-3-10-30(24)41-31)26-15-16-35-28-20-29(40-32(26)28)22-11-13-23(14-12-22)34(39)37-17-4-5-18-37/h6,8-9,11-16,19-20H,2-5,7,10,17-18H2,1H3,(H,36,38).
What are the key properties of N-[2-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)phenyl]furo[3,2-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[2-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)phenyl]furo[3,2-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 561.71 g/mol, XLogP of 7.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)phenyl]furo[3,2-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 66779332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).