methyl 3-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoate

C19H25N3O4S — CID 18201445

IUPACmethyl 3-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoate
SMILESCCC(C)C(NC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3)C(=O)OC
InChIInChI=1S/C19H25N3O4S/c1-4-11(2)16(19(25)26-3)21-14(23)9-22-10-20-17-15(18(22)24)12-7-5-6-8-13(12)27-17/h10-11,16H,4-9H2,1-3H3,(H,21,23)
InChIKeyMLXLDQZAGPXDBP-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.04
Rot. Bonds6

About methyl 3-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoate

methyl 3-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoate (PubChem CID 18201445) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is methyl 3-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoate
PubChem CID18201445
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Namemethyl 3-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoate
SMILESCCC(C)C(NC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3)C(=O)OC
InChIInChI=1S/C19H25N3O4S/c1-4-11(2)16(19(25)26-3)21-14(23)9-22-10-20-17-15(18(22)24)12-7-5-6-8-13(12)27-17/h10-11,16H,4-9H2,1-3H3,(H,21,23)
InChIKeyMLXLDQZAGPXDBP-UHFFFAOYSA-N
XLogP2.04
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butan-2-yl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 18195218
N-[(1S)-1-cyclopropylethyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 8573592
N-(3-methylbutan-2-yl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 51196081
N-[(2S)-3-methylbutan-2-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7630091
N-[(2R)-3-methylbutan-2-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7630089
methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
CID 42891042
(2S)-N-ethyl-2-[[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]amino]propanamide
CID 8576929
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 7104065
N-[(1R)-1-(4-methylphenyl)propyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7630154
N-[1-(2-methoxyphenyl)ethyl]-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
CID 112772958
N-[(2S)-6-methylheptan-2-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 8576955
methyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate
CID 773007

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoate?
The IUPAC name of methyl 3-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoate (CID 18201445) is methyl 3-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoate.
What is the SMILES notation for methyl 3-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoate?
The canonical SMILES for methyl 3-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoate is CCC(C)C(NC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoate?
The InChIKey is MLXLDQZAGPXDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-4-11(2)16(19(25)26-3)21-14(23)9-22-10-20-17-15(18(22)24)12-7-5-6-8-13(12)27-17/h10-11,16H,4-9H2,1-3H3,(H,21,23).
What are the key properties of methyl 3-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoate?
methyl 3-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoate has a molecular weight of 391.49 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoate is sourced from PubChem (CID 18201445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).