(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

C17H18N4O3S2 — CID 40666227

IUPAC(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCc1cc(NC(=O)[C@H](C)Sc2nc3sc4c(c3c(=O)[nH]2)CCCC4)no1
InChIInChI=1S/C17H18N4O3S2/c1-8-7-12(21-24-8)18-14(22)9(2)25-17-19-15(23)13-10-5-3-4-6-11(10)26-16(13)20-17/h7,9H,3-6H2,1-2H3,(H,18,21,22)(H,19,20,23)/t9-/m0/s1
InChIKeyGKULNOQHEMRRPO-VIFPVBQESA-N
MW390.49 g/mol
LogP3.28
Rot. Bonds4

About (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 40666227) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID40666227
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC Name(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCc1cc(NC(=O)[C@H](C)Sc2nc3sc4c(c3c(=O)[nH]2)CCCC4)no1
InChIInChI=1S/C17H18N4O3S2/c1-8-7-12(21-24-8)18-14(22)9(2)25-17-19-15(23)13-10-5-3-4-6-11(10)26-16(13)20-17/h7,9H,3-6H2,1-2H3,(H,18,21,22)(H,19,20,23)/t9-/m0/s1
InChIKeyGKULNOQHEMRRPO-VIFPVBQESA-N
XLogP3.28
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide with MolForge

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Related Compounds

(2R)-N-naphthalen-2-yl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2115824
N-(2,4-dichlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 3566503
(2R)-N-cyclopentyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7240595
(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
CID 41176301
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
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CID 8783897
(2S)-N-benzyl-N-methyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7168919
2-[[3-[3-(dimethylamino)propyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 55503025
(2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 40939506
N-(2,6-diethylphenyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 23409921
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CID 137262476
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2485913

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (CID 40666227) is (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is Cc1cc(NC(=O)[C@H](C)Sc2nc3sc4c(c3c(=O)[nH]2)CCCC4)no1.
What is the InChIKey of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is GKULNOQHEMRRPO-VIFPVBQESA-N. The full InChI is InChI=1S/C17H18N4O3S2/c1-8-7-12(21-24-8)18-14(22)9(2)25-17-19-15(23)13-10-5-3-4-6-11(10)26-16(13)20-17/h7,9H,3-6H2,1-2H3,(H,18,21,22)(H,19,20,23)/t9-/m0/s1.
What are the key properties of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 390.49 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 40666227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).