methyl (E)-3-[4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)sulfamoyl]phenyl]prop-2-enoate

C20H19ClN4O5S2 — CID 86682145

IUPACmethyl (E)-3-[4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)sulfamoyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(S(=O)(=O)Nc2cc3nc(Cl)nc(N4CCOCC4)c3s2)cc1
InChIInChI=1S/C20H19ClN4O5S2/c1-29-17(26)7-4-13-2-5-14(6-3-13)32(27,28)24-16-12-15-18(31-16)19(23-20(21)22-15)25-8-10-30-11-9-25/h2-7,12,24H,8-11H2,1H3/b7-4+
InChIKeyMXLHINFDSYQAKG-QPJJXVBHSA-N
MW494.98 g/mol
LogP3.17
Rot. Bonds6

About methyl (E)-3-[4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)sulfamoyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)sulfamoyl]phenyl]prop-2-enoate (PubChem CID 86682145) has the molecular formula C20H19ClN4O5S2 and a molecular weight of 494.98 g/mol. Its IUPAC name is methyl (E)-3-[4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)sulfamoyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)sulfamoyl]phenyl]prop-2-enoate
PubChem CID86682145
Molecular FormulaC20H19ClN4O5S2
Molecular Weight494.98 g/mol
Exact Mass494.05
IUPAC Namemethyl (E)-3-[4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)sulfamoyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(S(=O)(=O)Nc2cc3nc(Cl)nc(N4CCOCC4)c3s2)cc1
InChIInChI=1S/C20H19ClN4O5S2/c1-29-17(26)7-4-13-2-5-14(6-3-13)32(27,28)24-16-12-15-18(31-16)19(23-20(21)22-15)25-8-10-30-11-9-25/h2-7,12,24H,8-11H2,1H3/b7-4+
InChIKeyMXLHINFDSYQAKG-QPJJXVBHSA-N
XLogP3.17
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)propanamide
CID 86618387
methyl (E)-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 91689830
(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-(4-methylsulfonylphenyl)methanol
CID 86618454
4-[2-chloro-6-(4-methylsulfonylpiperazin-1-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 169032599
1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)ethyl methanesulfonate
CID 86618430
1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-2-ethylsulfonylethanamine
CID 91443979
4-[2-chloro-6-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 66553795
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
[1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl 4-methylbenzenesulfonate
CID 87251433
2-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-1-methoxypropan-2-ol
CID 86624221
4-(2-chloro-6-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)morpholine
CID 138682176
tert-butyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazine-1-carboxylate
CID 57494058

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)sulfamoyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)sulfamoyl]phenyl]prop-2-enoate (CID 86682145) is methyl (E)-3-[4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)sulfamoyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)sulfamoyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)sulfamoyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(S(=O)(=O)Nc2cc3nc(Cl)nc(N4CCOCC4)c3s2)cc1.
What is the InChIKey of methyl (E)-3-[4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)sulfamoyl]phenyl]prop-2-enoate?
The InChIKey is MXLHINFDSYQAKG-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H19ClN4O5S2/c1-29-17(26)7-4-13-2-5-14(6-3-13)32(27,28)24-16-12-15-18(31-16)19(23-20(21)22-15)25-8-10-30-11-9-25/h2-7,12,24H,8-11H2,1H3/b7-4+.
What are the key properties of methyl (E)-3-[4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)sulfamoyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)sulfamoyl]phenyl]prop-2-enoate has a molecular weight of 494.98 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)sulfamoyl]phenyl]prop-2-enoate is sourced from PubChem (CID 86682145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).