methyl 2-[[(2S)-3-cyclohexyl-2-(6,7-dichloro-2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate

C22H22Cl2N4O5S — CID 71540713

IUPACmethyl 2-[[(2S)-3-cyclohexyl-2-(6,7-dichloro-2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)[C@H](CC2CCCCC2)n2c(=O)[nH]c3cc(Cl)c(Cl)cc3c2=O)s1
InChIInChI=1S/C22H22Cl2N4O5S/c1-33-20(31)17-10-25-21(34-17)27-18(29)16(7-11-5-3-2-4-6-11)28-19(30)12-8-13(23)14(24)9-15(12)26-22(28)32/h8-11,16H,2-7H2,1H3,(H,26,32)(H,25,27,29)/t16-/m0/s1
InChIKeyWEUGTTCISLDPIX-INIZCTEOSA-N
MW525.41 g/mol
LogP4.39
Rot. Bonds6

About methyl 2-[[(2S)-3-cyclohexyl-2-(6,7-dichloro-2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate

methyl 2-[[(2S)-3-cyclohexyl-2-(6,7-dichloro-2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 71540713) has the molecular formula C22H22Cl2N4O5S and a molecular weight of 525.41 g/mol. Its IUPAC name is methyl 2-[[(2S)-3-cyclohexyl-2-(6,7-dichloro-2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-3-cyclohexyl-2-(6,7-dichloro-2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID71540713
Molecular FormulaC22H22Cl2N4O5S
Molecular Weight525.41 g/mol
Exact Mass524.07
IUPAC Namemethyl 2-[[(2S)-3-cyclohexyl-2-(6,7-dichloro-2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)[C@H](CC2CCCCC2)n2c(=O)[nH]c3cc(Cl)c(Cl)cc3c2=O)s1
InChIInChI=1S/C22H22Cl2N4O5S/c1-33-20(31)17-10-25-21(34-17)27-18(29)16(7-11-5-3-2-4-6-11)28-19(30)12-8-13(23)14(24)9-15(12)26-22(28)32/h8-11,16H,2-7H2,1H3,(H,26,32)(H,25,27,29)/t16-/m0/s1
InChIKeyWEUGTTCISLDPIX-INIZCTEOSA-N
XLogP4.39
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.41
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[(2S)-3-cyclohexyl-2-(6,7-dichloro-2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-3-cyclohexyl-2-(6,7-dichloro-2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[(2S)-3-cyclohexyl-2-(6,7-dichloro-2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate (CID 71540713) is methyl 2-[[(2S)-3-cyclohexyl-2-(6,7-dichloro-2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-3-cyclohexyl-2-(6,7-dichloro-2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-3-cyclohexyl-2-(6,7-dichloro-2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NC(=O)[C@H](CC2CCCCC2)n2c(=O)[nH]c3cc(Cl)c(Cl)cc3c2=O)s1.
What is the InChIKey of methyl 2-[[(2S)-3-cyclohexyl-2-(6,7-dichloro-2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is WEUGTTCISLDPIX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22Cl2N4O5S/c1-33-20(31)17-10-25-21(34-17)27-18(29)16(7-11-5-3-2-4-6-11)28-19(30)12-8-13(23)14(24)9-15(12)26-22(28)32/h8-11,16H,2-7H2,1H3,(H,26,32)(H,25,27,29)/t16-/m0/s1.
What are the key properties of methyl 2-[[(2S)-3-cyclohexyl-2-(6,7-dichloro-2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate?
methyl 2-[[(2S)-3-cyclohexyl-2-(6,7-dichloro-2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 525.41 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-3-cyclohexyl-2-(6,7-dichloro-2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 71540713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).