(2R)-2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide

C21H22ClN3O2S2 — CID 2548918

IUPAC(2R)-2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2c(S[C@H](C)C(N)=O)nc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1Cl
InChIInChI=1S/C21H22ClN3O2S2/c1-10-4-7-14-16(8-10)29-19-17(14)20(27)25(13-6-5-11(2)15(22)9-13)21(24-19)28-12(3)18(23)26/h5-6,9-10,12H,4,7-8H2,1-3H3,(H2,23,26)/t10-,12-/m1/s1
InChIKeyMXCMOQIUSQYKDM-ZYHUDNBSSA-N
MW448.01 g/mol
LogP4.50
Rot. Bonds4

About (2R)-2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide

(2R)-2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide (PubChem CID 2548918) has the molecular formula C21H22ClN3O2S2 and a molecular weight of 448.01 g/mol. Its IUPAC name is (2R)-2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
PubChem CID2548918
Molecular FormulaC21H22ClN3O2S2
Molecular Weight448.01 g/mol
Exact Mass447.08
IUPAC Name(2R)-2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2c(S[C@H](C)C(N)=O)nc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1Cl
InChIInChI=1S/C21H22ClN3O2S2/c1-10-4-7-14-16(8-10)29-19-17(14)20(27)25(13-6-5-11(2)15(22)9-13)21(24-19)28-12(3)18(23)26/h5-6,9-10,12H,4,7-8H2,1-3H3,(H2,23,26)/t10-,12-/m1/s1
InChIKeyMXCMOQIUSQYKDM-ZYHUDNBSSA-N
XLogP4.50
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.01
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide with MolForge

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Related Compounds

2-[[3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide
CID 4844489
(7S)-3-(3-chloro-4-methylphenyl)-7-methyl-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 98929568
(2R)-2-[[(7S)-7-methyl-3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 2537384
2-[[(7S)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 2383324
2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 7808394
N-carbamoyl-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 3980348
2-[[3-(3-chloro-4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2597803
(2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7459596
2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide
CID 98413456
(2R)-2-[[4-(4-methoxyphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]propanamide
CID 2545326
(2S)-2-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 7804223
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 16536184

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide (CID 2548918) is (2R)-2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide is Cc1ccc(-n2c(S[C@H](C)C(N)=O)nc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1Cl.
What is the InChIKey of (2R)-2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The InChIKey is MXCMOQIUSQYKDM-ZYHUDNBSSA-N. The full InChI is InChI=1S/C21H22ClN3O2S2/c1-10-4-7-14-16(8-10)29-19-17(14)20(27)25(13-6-5-11(2)15(22)9-13)21(24-19)28-12(3)18(23)26/h5-6,9-10,12H,4,7-8H2,1-3H3,(H2,23,26)/t10-,12-/m1/s1.
What are the key properties of (2R)-2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
(2R)-2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide has a molecular weight of 448.01 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 2548918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).