ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H29N3O3S — CID 46271108

IUPACethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)N2CCn3c(C)ccc3C2CC)sc2c1CCCC2
InChIInChI=1S/C22H29N3O3S/c1-4-16-17-11-10-14(3)24(17)12-13-25(16)22(27)23-20-19(21(26)28-5-2)15-8-6-7-9-18(15)29-20/h10-11,16H,4-9,12-13H2,1-3H3,(H,23,27)
InChIKeyBKOMRFATGROQOX-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.91
Rot. Bonds4

About ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 46271108) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID46271108
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Nameethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)N2CCn3c(C)ccc3C2CC)sc2c1CCCC2
InChIInChI=1S/C22H29N3O3S/c1-4-16-17-11-10-14(3)24(17)12-13-25(16)22(27)23-20-19(21(26)28-5-2)15-8-6-7-9-18(15)29-20/h10-11,16H,4-9,12-13H2,1-3H3,(H,23,27)
InChIKeyBKOMRFATGROQOX-UHFFFAOYSA-N
XLogP4.91
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-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-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 46271108) is ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)N2CCn3c(C)ccc3C2CC)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is BKOMRFATGROQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-4-16-17-11-10-14(3)24(17)12-13-25(16)22(27)23-20-19(21(26)28-5-2)15-8-6-7-9-18(15)29-20/h10-11,16H,4-9,12-13H2,1-3H3,(H,23,27).
What are the key properties of ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 415.56 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 46271108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).