2-[[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C24H21ClN4O4S — CID 137279500

IUPAC2-[[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCCOCCCn1c(SCc2nc3c(oc4ccccc43)c(=O)[nH]2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C24H21ClN4O4S/c1-2-32-11-5-10-29-23(31)15-9-8-14(25)12-17(15)26-24(29)34-13-19-27-20-16-6-3-4-7-18(16)33-21(20)22(30)28-19/h3-4,6-9,12H,2,5,10-11,13H2,1H3,(H,27,28,30)
InChIKeyRLNBPTYHIHDPCX-UHFFFAOYSA-N
MW496.98 g/mol
LogP4.75
Rot. Bonds8

About 2-[[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

2-[[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 137279500) has the molecular formula C24H21ClN4O4S and a molecular weight of 496.98 g/mol. Its IUPAC name is 2-[[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID137279500
Molecular FormulaC24H21ClN4O4S
Molecular Weight496.98 g/mol
Exact Mass496.10
IUPAC Name2-[[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCCOCCCn1c(SCc2nc3c(oc4ccccc43)c(=O)[nH]2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C24H21ClN4O4S/c1-2-32-11-5-10-29-23(31)15-9-8-14(25)12-17(15)26-24(29)34-13-19-27-20-16-6-3-4-7-18(16)33-21(20)22(30)28-19/h3-4,6-9,12H,2,5,10-11,13H2,1H3,(H,27,28,30)
InChIKeyRLNBPTYHIHDPCX-UHFFFAOYSA-N
XLogP4.75
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.98
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one
CID 55357472
7-chloro-3-(3-ethoxypropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one
CID 55584960
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 137285871
2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 137279490
7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
CID 42015452
3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135470968
2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135751292
7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 37135543
2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2150517
2-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one
CID 4828131
2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one
CID 51365613
2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 43024010

Frequently Asked Questions

What is the IUPAC name of 2-[[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 137279500) is 2-[[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is CCOCCCn1c(SCc2nc3c(oc4ccccc43)c(=O)[nH]2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-[[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is RLNBPTYHIHDPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O4S/c1-2-32-11-5-10-29-23(31)15-9-8-14(25)12-17(15)26-24(29)34-13-19-27-20-16-6-3-4-7-18(16)33-21(20)22(30)28-19/h3-4,6-9,12H,2,5,10-11,13H2,1H3,(H,27,28,30).
What are the key properties of 2-[[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
2-[[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 496.98 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137279500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).