ethyl 2-[[(5S,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H23F2N5O3S — CID 1151927

IUPACethyl 2-[[(5S,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2nc3n(n2)[C@@H](C(F)F)C[C@H](C)N3)sc2c1CCCC2
InChIInChI=1S/C19H23F2N5O3S/c1-3-29-18(28)13-10-6-4-5-7-12(10)30-17(13)24-16(27)15-23-19-22-9(2)8-11(14(20)21)26(19)25-15/h9,11,14H,3-8H2,1-2H3,(H,24,27)(H,22,23,25)/t9-,11+/m0/s1
InChIKeyKRKDZBUUHMMWIJ-GXSJLCMTSA-N
MW439.49 g/mol
LogP3.66
Rot. Bonds5

About ethyl 2-[[(5S,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(5S,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1151927) has the molecular formula C19H23F2N5O3S and a molecular weight of 439.49 g/mol. Its IUPAC name is ethyl 2-[[(5S,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(5S,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1151927
Molecular FormulaC19H23F2N5O3S
Molecular Weight439.49 g/mol
Exact Mass439.15
IUPAC Nameethyl 2-[[(5S,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2nc3n(n2)[C@@H](C(F)F)C[C@H](C)N3)sc2c1CCCC2
InChIInChI=1S/C19H23F2N5O3S/c1-3-29-18(28)13-10-6-4-5-7-12(10)30-17(13)24-16(27)15-23-19-22-9(2)8-11(14(20)21)26(19)25-15/h9,11,14H,3-8H2,1-2H3,(H,24,27)(H,22,23,25)/t9-,11+/m0/s1
InChIKeyKRKDZBUUHMMWIJ-GXSJLCMTSA-N
XLogP3.66
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[(5S,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(5S,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(5S,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1151927) is ethyl 2-[[(5S,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(5S,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(5S,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2nc3n(n2)[C@@H](C(F)F)C[C@H](C)N3)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[(5S,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KRKDZBUUHMMWIJ-GXSJLCMTSA-N. The full InChI is InChI=1S/C19H23F2N5O3S/c1-3-29-18(28)13-10-6-4-5-7-12(10)30-17(13)24-16(27)15-23-19-22-9(2)8-11(14(20)21)26(19)25-15/h9,11,14H,3-8H2,1-2H3,(H,24,27)(H,22,23,25)/t9-,11+/m0/s1.
What are the key properties of ethyl 2-[[(5S,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(5S,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 439.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(5S,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1151927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).