methyl (6S)-6-methyl-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H19N3O4S2 — CID 9372707

IUPACmethyl (6S)-6-methyl-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2cnc3sccc3c2=O)sc2c1CC[C@H](C)C2
InChIInChI=1S/C19H19N3O4S2/c1-10-3-4-11-13(7-10)28-17(15(11)19(25)26-2)21-14(23)8-22-9-20-16-12(18(22)24)5-6-27-16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,21,23)/t10-/m0/s1
InChIKeyZQLPVUCCCFAJTR-JTQLQIEISA-N
MW417.51 g/mol
LogP3.07
Rot. Bonds4

About methyl (6S)-6-methyl-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6S)-6-methyl-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 9372707) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl (6S)-6-methyl-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-methyl-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID9372707
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Namemethyl (6S)-6-methyl-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2cnc3sccc3c2=O)sc2c1CC[C@H](C)C2
InChIInChI=1S/C19H19N3O4S2/c1-10-3-4-11-13(7-10)28-17(15(11)19(25)26-2)21-14(23)8-22-9-20-16-12(18(22)24)5-6-27-16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,21,23)/t10-/m0/s1
InChIKeyZQLPVUCCCFAJTR-JTQLQIEISA-N
XLogP3.07
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (6S)-6-methyl-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl (6S)-6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9369360
propan-2-yl 6-methyl-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55782262
ethyl 6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4809011
ethyl (6R)-6-methyl-2-[[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1189391
methyl (6R)-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95255208
ethyl 6-methyl-2-[[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2791822
methyl 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]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 38849309
methyl 2-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42970449
methyl (6S)-2-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 52530398
methyl (6R)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183632
ethyl 4,5-dimethyl-2-[[2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-3-carboxylate
CID 1191473
methyl (6R)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7917649

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-methyl-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (6S)-6-methyl-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 9372707) is methyl (6S)-6-methyl-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (6S)-6-methyl-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (6S)-6-methyl-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)Cn2cnc3sccc3c2=O)sc2c1CC[C@H](C)C2.
What is the InChIKey of methyl (6S)-6-methyl-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZQLPVUCCCFAJTR-JTQLQIEISA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-10-3-4-11-13(7-10)28-17(15(11)19(25)26-2)21-14(23)8-22-9-20-16-12(18(22)24)5-6-27-16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,21,23)/t10-/m0/s1.
What are the key properties of methyl (6S)-6-methyl-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (6S)-6-methyl-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-methyl-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 9372707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).