4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;(3Z,5Z)-hepta-1,3,5-triene;2-oxo-1,3-oxazolidine-3-carbaldehyde

C22H26ClN3O3S — CID 144676010

IUPAC4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;(3Z,5Z)-hepta-1,3,5-triene;2-oxo-1,3-oxazolidine-3-carbaldehyde
SMILESC=C/C=C\C=C/C.CC1CCc2c(sc3ncnc(Cl)c23)C1.O=CN1CCOC1=O
InChIInChI=1S/C11H11ClN2S.C7H10.C4H5NO3/c1-6-2-3-7-8(4-6)15-11-9(7)10(12)13-5-14-11;1-3-5-7-6-4-2;6-3-5-1-2-8-4(5)7/h5-6H,2-4H2,1H3;3-7H,1H2,2H3;3H,1-2H2/b;6-4-,7-5-;
InChIKeyWYONKNWKGJQIFY-SBMQUTPRSA-N
MW447.99 g/mol
LogP5.37
Rot. Bonds3

About 4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;(3Z,5Z)-hepta-1,3,5-triene;2-oxo-1,3-oxazolidine-3-carbaldehyde

4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;(3Z,5Z)-hepta-1,3,5-triene;2-oxo-1,3-oxazolidine-3-carbaldehyde (PubChem CID 144676010) has the molecular formula C22H26ClN3O3S and a molecular weight of 447.99 g/mol. Its IUPAC name is 4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;(3Z,5Z)-hepta-1,3,5-triene;2-oxo-1,3-oxazolidine-3-carbaldehyde.

Molecular Properties

Compound Name4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;(3Z,5Z)-hepta-1,3,5-triene;2-oxo-1,3-oxazolidine-3-carbaldehyde
PubChem CID144676010
Molecular FormulaC22H26ClN3O3S
Molecular Weight447.99 g/mol
Exact Mass447.14
IUPAC Name4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;(3Z,5Z)-hepta-1,3,5-triene;2-oxo-1,3-oxazolidine-3-carbaldehyde
SMILESC=C/C=C\C=C/C.CC1CCc2c(sc3ncnc(Cl)c23)C1.O=CN1CCOC1=O
InChIInChI=1S/C11H11ClN2S.C7H10.C4H5NO3/c1-6-2-3-7-8(4-6)15-11-9(7)10(12)13-5-14-11;1-3-5-7-6-4-2;6-3-5-1-2-8-4(5)7/h5-6H,2-4H2,1H3;3-7H,1H2,2H3;3H,1-2H2/b;6-4-,7-5-;
InChIKeyWYONKNWKGJQIFY-SBMQUTPRSA-N
XLogP5.37
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.99
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzene;3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl)-1,3-oxazolidin-2-one
CID 144771480
4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 159342571
(6S)-4-chloro-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 929976
(7S)-7-methyl-4-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703878
[tert-butyl(methyl)amino]-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-oxoazanium
CID 123222084
(7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703876
(3S)-3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]oxolan-2-one
CID 7637460
[(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanol
CID 144847614
3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-1,1-dimethylurea
CID 123275053
1-[(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propan-2-ol
CID 163550788
(7R)-7-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9283280
(7R)-7-methyl-4-(4-methylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7043768

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;(3Z,5Z)-hepta-1,3,5-triene;2-oxo-1,3-oxazolidine-3-carbaldehyde?
The IUPAC name of 4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;(3Z,5Z)-hepta-1,3,5-triene;2-oxo-1,3-oxazolidine-3-carbaldehyde (CID 144676010) is 4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;(3Z,5Z)-hepta-1,3,5-triene;2-oxo-1,3-oxazolidine-3-carbaldehyde.
What is the SMILES notation for 4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;(3Z,5Z)-hepta-1,3,5-triene;2-oxo-1,3-oxazolidine-3-carbaldehyde?
The canonical SMILES for 4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;(3Z,5Z)-hepta-1,3,5-triene;2-oxo-1,3-oxazolidine-3-carbaldehyde is C=C/C=C\C=C/C.CC1CCc2c(sc3ncnc(Cl)c23)C1.O=CN1CCOC1=O.
What is the InChIKey of 4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;(3Z,5Z)-hepta-1,3,5-triene;2-oxo-1,3-oxazolidine-3-carbaldehyde?
The InChIKey is WYONKNWKGJQIFY-SBMQUTPRSA-N. The full InChI is InChI=1S/C11H11ClN2S.C7H10.C4H5NO3/c1-6-2-3-7-8(4-6)15-11-9(7)10(12)13-5-14-11;1-3-5-7-6-4-2;6-3-5-1-2-8-4(5)7/h5-6H,2-4H2,1H3;3-7H,1H2,2H3;3H,1-2H2/b;6-4-,7-5-;.
What are the key properties of 4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;(3Z,5Z)-hepta-1,3,5-triene;2-oxo-1,3-oxazolidine-3-carbaldehyde?
4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;(3Z,5Z)-hepta-1,3,5-triene;2-oxo-1,3-oxazolidine-3-carbaldehyde has a molecular weight of 447.99 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;(3Z,5Z)-hepta-1,3,5-triene;2-oxo-1,3-oxazolidine-3-carbaldehyde is sourced from PubChem (CID 144676010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).