(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

C21H23N3O2S2 — CID 2537384

IUPAC(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
SMILESCc1ccccc1-n1c(S[C@H](C)C(N)=O)nc2sc3c(c2c1=O)CC[C@H](C)C3
InChIInChI=1S/C21H23N3O2S2/c1-11-8-9-14-16(10-11)28-19-17(14)20(26)24(15-7-5-4-6-12(15)2)21(23-19)27-13(3)18(22)25/h4-7,11,13H,8-10H2,1-3H3,(H2,22,25)/t11-,13+/m0/s1
InChIKeyVWOKIMUDSDZCLS-WCQYABFASA-N
MW413.57 g/mol
LogP3.85
Rot. Bonds4

About (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

(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 (PubChem CID 2537384) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2537384
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name(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
SMILESCc1ccccc1-n1c(S[C@H](C)C(N)=O)nc2sc3c(c2c1=O)CC[C@H](C)C3
InChIInChI=1S/C21H23N3O2S2/c1-11-8-9-14-16(10-11)28-19-17(14)20(26)24(15-7-5-4-6-12(15)2)21(23-19)27-13(3)18(22)25/h4-7,11,13H,8-10H2,1-3H3,(H2,22,25)/t11-,13+/m0/s1
InChIKeyVWOKIMUDSDZCLS-WCQYABFASA-N
XLogP3.85
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
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
(7S)-2,7-dimethyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 806202
(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-(2-fluorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2644721
(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
11-(2-methylphenyl)-10-propan-2-ylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1341200
(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
2-[[2-[[(7S)-7-methyl-3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 98406136
N-(ethylcarbamoyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 4672857
methyl 2-[[4-(2-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate
CID 4292556
N-carbamoyl-2-[[3-(2-fluorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 5236953

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccccc1-n1c(S[C@H](C)C(N)=O)nc2sc3c(c2c1=O)CC[C@H](C)C3.
What is the InChIKey of (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?
The InChIKey is VWOKIMUDSDZCLS-WCQYABFASA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-11-8-9-14-16(10-11)28-19-17(14)20(26)24(15-7-5-4-6-12(15)2)21(23-19)27-13(3)18(22)25/h4-7,11,13H,8-10H2,1-3H3,(H2,22,25)/t11-,13+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 413.57 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2537384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).