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

C20H19N3O4S2 — CID 40781334

IUPACmethyl 4-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
InChIInChI=1S/C20H19N3O4S2/c1-27-19(26)11-6-8-12(9-7-11)21-15(24)10-28-20-22-17(25)16-13-4-2-3-5-14(13)29-18(16)23-20/h6-9H,2-5,10H2,1H3,(H,21,24)(H,22,23,25)
InChIKeyBYGIXDFFXPQBIU-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.38
Rot. Bonds5

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

methyl 4-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 40781334) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 4-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID40781334
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Namemethyl 4-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
InChIInChI=1S/C20H19N3O4S2/c1-27-19(26)11-6-8-12(9-7-11)21-15(24)10-28-20-22-17(25)16-13-4-2-3-5-14(13)29-18(16)23-20/h6-9H,2-5,10H2,1H3,(H,21,24)(H,22,23,25)
InChIKeyBYGIXDFFXPQBIU-UHFFFAOYSA-N
XLogP3.38
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-[[2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 40883609
N-(3,5-dimethoxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 1460094
methyl 5-ethyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19644271
N-(4-methoxyphenyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3153411
methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19644273
N-(2,4-dioxo-1H-pyrimidin-5-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3217054
methyl 4-[[2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 5165188
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19644267
methyl 4-[[2-[[11-(2-methoxyethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]amino]benzoate
CID 3173162
N-cyclopropyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3672134
N-butyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3970902
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4665062

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 40781334) is methyl 4-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1.
What is the InChIKey of methyl 4-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is BYGIXDFFXPQBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-27-19(26)11-6-8-12(9-7-11)21-15(24)10-28-20-22-17(25)16-13-4-2-3-5-14(13)29-18(16)23-20/h6-9H,2-5,10H2,1H3,(H,21,24)(H,22,23,25).
What are the key properties of methyl 4-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 429.52 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 40781334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).