[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C23H22N2O5S — CID 55937153

IUPAC[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCN(Cc1ccsc1)C(=O)COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C23H22N2O5S/c1-24(12-16-8-10-31-15-16)21(26)14-30-23(28)19-11-17-5-2-3-6-18(17)13-25(19)22(27)20-7-4-9-29-20/h2-10,15,19H,11-14H2,1H3/t19-/m0/s1
InChIKeyHLNIUNNKMFBTCD-IBGZPJMESA-N
MW438.51 g/mol
LogP3.11
Rot. Bonds6

About [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 55937153) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID55937153
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCN(Cc1ccsc1)C(=O)COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C23H22N2O5S/c1-24(12-16-8-10-31-15-16)21(26)14-30-23(28)19-11-17-5-2-3-6-18(17)13-25(19)22(27)20-7-4-9-29-20/h2-10,15,19H,11-14H2,1H3/t19-/m0/s1
InChIKeyHLNIUNNKMFBTCD-IBGZPJMESA-N
XLogP3.11
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 55937153) is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is CN(Cc1ccsc1)C(=O)COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1.
What is the InChIKey of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is HLNIUNNKMFBTCD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-24(12-16-8-10-31-15-16)21(26)14-30-23(28)19-11-17-5-2-3-6-18(17)13-25(19)22(27)20-7-4-9-29-20/h2-10,15,19H,11-14H2,1H3/t19-/m0/s1.
What are the key properties of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 55937153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).