1-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfinyl]-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;ethane

C24H31ClN6O4S2 — CID 142210544

IUPAC1-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfinyl]-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;ethane
SMILESC=C(S/C(Cl)=C\C)S(=O)NC(=O)Nc1ccc(-n2c(=O)[nH]c3cc(NC)ccc3c2=O)nc1.CC.CC
InChIInChI=1S/C20H19ClN6O4S2.2C2H6/c1-4-16(21)32-11(2)33(31)26-19(29)24-13-6-8-17(23-10-13)27-18(28)14-7-5-12(22-3)9-15(14)25-20(27)30;2*1-2/h4-10,22H,2H2,1,3H3,(H,25,30)(H2,24,26,29);2*1-2H3/b16-4-;;
InChIKeyASLBIQXYJCPDPT-UPWSRCJOSA-N
MW567.14 g/mol
LogP5.26
Rot. Bonds7

About 1-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfinyl]-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;ethane

1-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfinyl]-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;ethane (PubChem CID 142210544) has the molecular formula C24H31ClN6O4S2 and a molecular weight of 567.14 g/mol. Its IUPAC name is 1-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfinyl]-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;ethane.

Molecular Properties

Compound Name1-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfinyl]-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;ethane
PubChem CID142210544
Molecular FormulaC24H31ClN6O4S2
Molecular Weight567.14 g/mol
Exact Mass566.15
IUPAC Name1-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfinyl]-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;ethane
SMILESC=C(S/C(Cl)=C\C)S(=O)NC(=O)Nc1ccc(-n2c(=O)[nH]c3cc(NC)ccc3c2=O)nc1.CC.CC
InChIInChI=1S/C20H19ClN6O4S2.2C2H6/c1-4-16(21)32-11(2)33(31)26-19(29)24-13-6-8-17(23-10-13)27-18(28)14-7-5-12(22-3)9-15(14)25-20(27)30;2*1-2/h4-10,22H,2H2,1,3H3,(H,25,30)(H2,24,26,29);2*1-2H3/b16-4-;;
InChIKeyASLBIQXYJCPDPT-UPWSRCJOSA-N
XLogP5.26
TPSA137.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.14
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfinyl]-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;ethane with MolForge

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Related Compounds

7-(2,3-Dihydro-2-oxo-1H-imidazo[4,5-b]pyridin-1-yl)-2,3-dihydro-2,2-dimethyl-1-[(1R)-1-phenylethyl]-4(1H)-quinazolinone
CID 91933875
2,2-Dimethyl-7-(2-Oxidanylidene-3~{h}-Imidazo[4,5-B]pyridin-1-Yl)-1-(Phenylmethyl)-3~{h}-Quinazolin-4-One
CID 118409668
Pirenzepine monohydrochloride
CID 185248
11-[2-(1-methylpiperidin-4-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 13269694
N-(1-methylpiperidin-4-yl)-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
CID 13271739
11-(4-Methyl-piperazine-1-carbonyl)-5,11-dihydro-benzo[e]pyrido[3,2-b][1,4]diazepin-6-one
CID 14054144
2,2-dimethyl-7-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-1-(pyridin-3-ylmethyl)-3H-quinazolin-4-one
CID 127047393
11H-Pyrido(2,3-b)(1,4)benzodiazepine-11-carboxamide, N-(2-(2-((dipropylamino)methyl)-1-piperidinyl)ethyl)-5,6-dihydro-6-oxo-, methanesulfonate (1:1)
CID 119356
3-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione
CID 4135295
11-[2-(1-methylpiperidin-2-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14054142
2-[3-(3-methylbutyl)-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 16010575
N~3~-[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)sulfonyl]-N~1~-(3-methylpyridin-2-yl)-beta-alaninamide
CID 16194509

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfinyl]-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;ethane?
The IUPAC name of 1-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfinyl]-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;ethane (CID 142210544) is 1-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfinyl]-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;ethane.
What is the SMILES notation for 1-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfinyl]-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;ethane?
The canonical SMILES for 1-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfinyl]-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;ethane is C=C(S/C(Cl)=C\C)S(=O)NC(=O)Nc1ccc(-n2c(=O)[nH]c3cc(NC)ccc3c2=O)nc1.CC.CC.
What is the InChIKey of 1-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfinyl]-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;ethane?
The InChIKey is ASLBIQXYJCPDPT-UPWSRCJOSA-N. The full InChI is InChI=1S/C20H19ClN6O4S2.2C2H6/c1-4-16(21)32-11(2)33(31)26-19(29)24-13-6-8-17(23-10-13)27-18(28)14-7-5-12(22-3)9-15(14)25-20(27)30;2*1-2/h4-10,22H,2H2,1,3H3,(H,25,30)(H2,24,26,29);2*1-2H3/b16-4-;;.
What are the key properties of 1-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfinyl]-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;ethane?
1-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfinyl]-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;ethane has a molecular weight of 567.14 g/mol, XLogP of 5.26, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfinyl]-3-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;ethane is sourced from PubChem (CID 142210544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).