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

C20H29N3O2S2 — CID 7896316

IUPAC2-[[(7S)-7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)Cn1c(SCC(=O)NC(C)C)nc2sc3c(c2c1=O)CC[C@H](C)C3
InChIInChI=1S/C20H29N3O2S2/c1-11(2)9-23-19(25)17-14-7-6-13(5)8-15(14)27-18(17)22-20(23)26-10-16(24)21-12(3)4/h11-13H,6-10H2,1-5H3,(H,21,24)/t13-/m0/s1
InChIKeyMTTCZNANNOMJEZ-ZDUSSCGKSA-N
MW407.61 g/mol
LogP3.86
Rot. Bonds6

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

2-[[(7S)-7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide (PubChem CID 7896316) has the molecular formula C20H29N3O2S2 and a molecular weight of 407.61 g/mol. Its IUPAC name is 2-[[(7S)-7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[(7S)-7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide
PubChem CID7896316
Molecular FormulaC20H29N3O2S2
Molecular Weight407.61 g/mol
Exact Mass407.17
IUPAC Name2-[[(7S)-7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)Cn1c(SCC(=O)NC(C)C)nc2sc3c(c2c1=O)CC[C@H](C)C3
InChIInChI=1S/C20H29N3O2S2/c1-11(2)9-23-19(25)17-14-7-6-13(5)8-15(14)27-18(17)22-20(23)26-10-16(24)21-12(3)4/h11-13H,6-10H2,1-5H3,(H,21,24)/t13-/m0/s1
InChIKeyMTTCZNANNOMJEZ-ZDUSSCGKSA-N
XLogP3.86
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-cyclopropyl-2-[[(7S)-7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7896346
N-[(2R)-butan-2-yl]-2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7993041
2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 7420360
N-butan-2-yl-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3644710
N'-acetyl-2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetohydrazide
CID 7995720
7-methyl-2-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24575700
N-cyclohexyl-2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7994699
N-(cyanomethyl)-2-[[7-methyl-3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 56570716
2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 9406050
N-cyclohexyl-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4013353
2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 40942619
2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 55400019

Frequently Asked Questions

What is the IUPAC name of 2-[[(7S)-7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[(7S)-7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide (CID 7896316) is 2-[[(7S)-7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[(7S)-7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[(7S)-7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide is CC(C)Cn1c(SCC(=O)NC(C)C)nc2sc3c(c2c1=O)CC[C@H](C)C3.
What is the InChIKey of 2-[[(7S)-7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is MTTCZNANNOMJEZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H29N3O2S2/c1-11(2)9-23-19(25)17-14-7-6-13(5)8-15(14)27-18(17)22-20(23)26-10-16(24)21-12(3)4/h11-13H,6-10H2,1-5H3,(H,21,24)/t13-/m0/s1.
What are the key properties of 2-[[(7S)-7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide?
2-[[(7S)-7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 407.61 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S)-7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 7896316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).