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

C22H25N3O4S2 — CID 55782262

IUPACpropan-2-yl 6-methyl-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCc2c(sc(NC(=O)CCn3cnc4sccc4c3=O)c2C(=O)OC(C)C)C1
InChIInChI=1S/C22H25N3O4S2/c1-12(2)29-22(28)18-14-5-4-13(3)10-16(14)31-20(18)24-17(26)6-8-25-11-23-19-15(21(25)27)7-9-30-19/h7,9,11-13H,4-6,8,10H2,1-3H3,(H,24,26)
InChIKeyDNAGYNUXPUORJX-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.24
Rot. Bonds6

About 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

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 (PubChem CID 55782262) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-2-yl 6-methyl-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID55782262
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Namepropan-2-yl 6-methyl-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCc2c(sc(NC(=O)CCn3cnc4sccc4c3=O)c2C(=O)OC(C)C)C1
InChIInChI=1S/C22H25N3O4S2/c1-12(2)29-22(28)18-14-5-4-13(3)10-16(14)31-20(18)24-17(26)6-8-25-11-23-19-15(21(25)27)7-9-30-19/h7,9,11-13H,4-6,8,10H2,1-3H3,(H,24,26)
InChIKeyDNAGYNUXPUORJX-UHFFFAOYSA-N
XLogP4.24
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
propan-2-yl 2-(3-cyclopentylpropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4676430
propan-2-yl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862694
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-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3654721
propan-2-yl 6-methyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3439989
propan-2-yl (6R)-6-methyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1021521
ethyl 6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4809011
propan-2-yl 6-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4016640
propan-2-yl (6S)-6-methyl-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40543383
propan-2-yl (6S)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1358345
[2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985602

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCc2c(sc(NC(=O)CCn3cnc4sccc4c3=O)c2C(=O)OC(C)C)C1.
What is the InChIKey of 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?
The InChIKey is DNAGYNUXPUORJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-12(2)29-22(28)18-14-5-4-13(3)10-16(14)31-20(18)24-17(26)6-8-25-11-23-19-15(21(25)27)7-9-30-19/h7,9,11-13H,4-6,8,10H2,1-3H3,(H,24,26).
What are the key properties of 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?
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 has a molecular weight of 459.59 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55782262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).