N-[[8-[[5-[(2,3-dihydro-1-benzofuran-2-carbonylamino)methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C38H30N4O4S2 — CID 90112607

IUPACN-[[8-[[5-[(2,3-dihydro-1-benzofuran-2-carbonylamino)methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(NCc1ccc(SSc2ccc(CNC(=O)C3Cc4ccccc4O3)c3cccnc23)c2ncccc12)C1Cc2ccccc2O1
InChIInChI=1S/C38H30N4O4S2/c43-37(31-19-23-7-1-3-11-29(23)45-31)41-21-25-13-15-33(35-27(25)9-5-17-39-35)47-48-34-16-14-26(28-10-6-18-40-36(28)34)22-42-38(44)32-20-24-8-2-4-12-30(24)46-32/h1-18,31-32H,19-22H2,(H,41,43)(H,42,44)
InChIKeyZDICVRNBZDEDIJ-UHFFFAOYSA-N
MW670.82 g/mol
LogP6.82
Rot. Bonds9

About N-[[8-[[5-[(2,3-dihydro-1-benzofuran-2-carbonylamino)methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

N-[[8-[[5-[(2,3-dihydro-1-benzofuran-2-carbonylamino)methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 90112607) has the molecular formula C38H30N4O4S2 and a molecular weight of 670.82 g/mol. Its IUPAC name is N-[[8-[[5-[(2,3-dihydro-1-benzofuran-2-carbonylamino)methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[8-[[5-[(2,3-dihydro-1-benzofuran-2-carbonylamino)methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID90112607
Molecular FormulaC38H30N4O4S2
Molecular Weight670.82 g/mol
Exact Mass670.17
IUPAC NameN-[[8-[[5-[(2,3-dihydro-1-benzofuran-2-carbonylamino)methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(NCc1ccc(SSc2ccc(CNC(=O)C3Cc4ccccc4O3)c3cccnc23)c2ncccc12)C1Cc2ccccc2O1
InChIInChI=1S/C38H30N4O4S2/c43-37(31-19-23-7-1-3-11-29(23)45-31)41-21-25-13-15-33(35-27(25)9-5-17-39-35)47-48-34-16-14-26(28-10-6-18-40-36(28)34)22-42-38(44)32-20-24-8-2-4-12-30(24)46-32/h1-18,31-32H,19-22H2,(H,41,43)(H,42,44)
InChIKeyZDICVRNBZDEDIJ-UHFFFAOYSA-N
XLogP6.82
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.82
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze N-[[8-[[5-[(2,3-dihydro-1-benzofuran-2-carbonylamino)methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

N-[(2-ethoxy-3-pyridinyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 134004650
(2R)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 52535677
N-(furan-2-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 16649113
N-[(2,6-difluorophenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 112522518
(2S)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9079755
N-[[3-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43589376
N-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43133406
N-[[4-(carbamoylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42936919
(2R)-N-(3-methoxy-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 95298416
N-(2-pyridin-3-ylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47153707
N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42926752
N-(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 60896123

Frequently Asked Questions

What is the IUPAC name of N-[[8-[[5-[(2,3-dihydro-1-benzofuran-2-carbonylamino)methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[8-[[5-[(2,3-dihydro-1-benzofuran-2-carbonylamino)methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 90112607) is N-[[8-[[5-[(2,3-dihydro-1-benzofuran-2-carbonylamino)methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[8-[[5-[(2,3-dihydro-1-benzofuran-2-carbonylamino)methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[8-[[5-[(2,3-dihydro-1-benzofuran-2-carbonylamino)methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide is O=C(NCc1ccc(SSc2ccc(CNC(=O)C3Cc4ccccc4O3)c3cccnc23)c2ncccc12)C1Cc2ccccc2O1.
What is the InChIKey of N-[[8-[[5-[(2,3-dihydro-1-benzofuran-2-carbonylamino)methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is ZDICVRNBZDEDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N4O4S2/c43-37(31-19-23-7-1-3-11-29(23)45-31)41-21-25-13-15-33(35-27(25)9-5-17-39-35)47-48-34-16-14-26(28-10-6-18-40-36(28)34)22-42-38(44)32-20-24-8-2-4-12-30(24)46-32/h1-18,31-32H,19-22H2,(H,41,43)(H,42,44).
What are the key properties of N-[[8-[[5-[(2,3-dihydro-1-benzofuran-2-carbonylamino)methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
N-[[8-[[5-[(2,3-dihydro-1-benzofuran-2-carbonylamino)methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 670.82 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-[[5-[(2,3-dihydro-1-benzofuran-2-carbonylamino)methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 90112607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).