1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxothieno[2,3-d]pyrimidin-5-yl]methyl]urea

C22H22ClN5O3S — CID 161491830

IUPAC1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxothieno[2,3-d]pyrimidin-5-yl]methyl]urea
SMILESC=C1CCC(n2c(C)nc3scc(CNC(=O)Nc4ccc(C)c(Cl)c4)c3c2=O)C(=O)N1
InChIInChI=1S/C22H22ClN5O3S/c1-11-4-6-15(8-16(11)23)27-22(31)24-9-14-10-32-20-18(14)21(30)28(13(3)26-20)17-7-5-12(2)25-19(17)29/h4,6,8,10,17H,2,5,7,9H2,1,3H3,(H,25,29)(H2,24,27,31)
InChIKeyQRLXGKFFEYXFJC-UHFFFAOYSA-N
MW471.97 g/mol
LogP4.01
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxothieno[2,3-d]pyrimidin-5-yl]methyl]urea

1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxothieno[2,3-d]pyrimidin-5-yl]methyl]urea (PubChem CID 161491830) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxothieno[2,3-d]pyrimidin-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxothieno[2,3-d]pyrimidin-5-yl]methyl]urea
PubChem CID161491830
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxothieno[2,3-d]pyrimidin-5-yl]methyl]urea
SMILESC=C1CCC(n2c(C)nc3scc(CNC(=O)Nc4ccc(C)c(Cl)c4)c3c2=O)C(=O)N1
InChIInChI=1S/C22H22ClN5O3S/c1-11-4-6-15(8-16(11)23)27-22(31)24-9-14-10-32-20-18(14)21(30)28(13(3)26-20)17-7-5-12(2)25-19(17)29/h4,6,8,10,17H,2,5,7,9H2,1,3H3,(H,25,29)(H2,24,27,31)
InChIKeyQRLXGKFFEYXFJC-UHFFFAOYSA-N
XLogP4.01
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxothieno[2,3-d]pyrimidin-5-yl]methyl]urea with MolForge

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]urea
CID 24963670
1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea
CID 86344128
1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea
CID 158843304
1-(3-chloro-4-methylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea
CID 135291349
1-(3-chloro-4-methylphenyl)-3-[[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]urea
CID 164988244
1-(5-chloro-2,4-dimethylphenyl)-3-[[5-(6-methylidene-2-oxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
CID 158981700
1-(3-chloro-4-methylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinolin-7-yl]methyl]urea
CID 164563310
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
1-(3-chloro-4-methylphenyl)-3-[6-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]-1H-inden-1-yl]urea
CID 164954317
1-(3-chloro-4-methylphenyl)-3-[1-[3-methyl-5-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]ethyl]urea
CID 165101911
1-(3-chloro-4-methylphenyl)-3-[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]urea
CID 134608332
2,6-dimethyl-3-(6-methylidene-2-oxopiperidin-3-yl)pyrimidin-4-one
CID 163428851

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxothieno[2,3-d]pyrimidin-5-yl]methyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxothieno[2,3-d]pyrimidin-5-yl]methyl]urea (CID 161491830) is 1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxothieno[2,3-d]pyrimidin-5-yl]methyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxothieno[2,3-d]pyrimidin-5-yl]methyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxothieno[2,3-d]pyrimidin-5-yl]methyl]urea is C=C1CCC(n2c(C)nc3scc(CNC(=O)Nc4ccc(C)c(Cl)c4)c3c2=O)C(=O)N1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxothieno[2,3-d]pyrimidin-5-yl]methyl]urea?
The InChIKey is QRLXGKFFEYXFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c1-11-4-6-15(8-16(11)23)27-22(31)24-9-14-10-32-20-18(14)21(30)28(13(3)26-20)17-7-5-12(2)25-19(17)29/h4,6,8,10,17H,2,5,7,9H2,1,3H3,(H,25,29)(H2,24,27,31).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxothieno[2,3-d]pyrimidin-5-yl]methyl]urea?
1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxothieno[2,3-d]pyrimidin-5-yl]methyl]urea has a molecular weight of 471.97 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxothieno[2,3-d]pyrimidin-5-yl]methyl]urea is sourced from PubChem (CID 161491830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).