6-[4-oxo-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-3-yl]hexanamide

C27H27N3O4S — CID 55427576

IUPAC6-[4-oxo-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-3-yl]hexanamide
SMILESNC(=O)CCCCCn1c(SCc2cc(=O)oc3cc4c(cc23)CCC4)nc2ccccc2c1=O
InChIInChI=1S/C27H27N3O4S/c28-24(31)11-2-1-5-12-30-26(33)20-9-3-4-10-22(20)29-27(30)35-16-19-15-25(32)34-23-14-18-8-6-7-17(18)13-21(19)23/h3-4,9-10,13-15H,1-2,5-8,11-12,16H2,(H2,28,31)
InChIKeyPWAKNGNIIXTLLY-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.33
Rot. Bonds9

About 6-[4-oxo-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-3-yl]hexanamide

6-[4-oxo-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-3-yl]hexanamide (PubChem CID 55427576) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 6-[4-oxo-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-3-yl]hexanamide.

Molecular Properties

Compound Name6-[4-oxo-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-3-yl]hexanamide
PubChem CID55427576
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name6-[4-oxo-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-3-yl]hexanamide
SMILESNC(=O)CCCCCn1c(SCc2cc(=O)oc3cc4c(cc23)CCC4)nc2ccccc2c1=O
InChIInChI=1S/C27H27N3O4S/c28-24(31)11-2-1-5-12-30-26(33)20-9-3-4-10-22(20)29-27(30)35-16-19-15-25(32)34-23-14-18-8-6-7-17(18)13-21(19)23/h3-4,9-10,13-15H,1-2,5-8,11-12,16H2,(H2,28,31)
InChIKeyPWAKNGNIIXTLLY-UHFFFAOYSA-N
XLogP4.33
TPSA108.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxypropyl)-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 41059341
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 31197062
6-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide
CID 55473521
4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2633264
6-[2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide
CID 55473424
2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 16510488
4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 7273244
tert-butyl 2-[3-(6-amino-6-oxohexyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 55473137
3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 5033837
2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 7954355
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2595117
6-[2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide
CID 55473319

Frequently Asked Questions

What is the IUPAC name of 6-[4-oxo-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-3-yl]hexanamide?
The IUPAC name of 6-[4-oxo-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-3-yl]hexanamide (CID 55427576) is 6-[4-oxo-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-3-yl]hexanamide.
What is the SMILES notation for 6-[4-oxo-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-3-yl]hexanamide?
The canonical SMILES for 6-[4-oxo-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-3-yl]hexanamide is NC(=O)CCCCCn1c(SCc2cc(=O)oc3cc4c(cc23)CCC4)nc2ccccc2c1=O.
What is the InChIKey of 6-[4-oxo-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-3-yl]hexanamide?
The InChIKey is PWAKNGNIIXTLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c28-24(31)11-2-1-5-12-30-26(33)20-9-3-4-10-22(20)29-27(30)35-16-19-15-25(32)34-23-14-18-8-6-7-17(18)13-21(19)23/h3-4,9-10,13-15H,1-2,5-8,11-12,16H2,(H2,28,31).
What are the key properties of 6-[4-oxo-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-3-yl]hexanamide?
6-[4-oxo-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-3-yl]hexanamide has a molecular weight of 489.60 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-oxo-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-3-yl]hexanamide is sourced from PubChem (CID 55427576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).