but-2-enedioic acid;1-(2,3,7,8-tetrahydrothieno[2,3-g]indol-1-yl)propan-2-amine

C17H22N2O4S — CID 70123978

IUPACbut-2-enedioic acid;1-(2,3,7,8-tetrahydrothieno[2,3-g]indol-1-yl)propan-2-amine
SMILESCC(N)CN1CCc2ccc3c(c21)CCS3.O=C(O)C=CC(=O)O
InChIInChI=1S/C13H18N2S.C4H4O4/c1-9(14)8-15-6-4-10-2-3-12-11(13(10)15)5-7-16-12;5-3(6)1-2-4(7)8/h2-3,9H,4-8,14H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeySMLXYQZPYOFMLS-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.76
Rot. Bonds4

About but-2-enedioic acid;1-(2,3,7,8-tetrahydrothieno[2,3-g]indol-1-yl)propan-2-amine

but-2-enedioic acid;1-(2,3,7,8-tetrahydrothieno[2,3-g]indol-1-yl)propan-2-amine (PubChem CID 70123978) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is but-2-enedioic acid;1-(2,3,7,8-tetrahydrothieno[2,3-g]indol-1-yl)propan-2-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-(2,3,7,8-tetrahydrothieno[2,3-g]indol-1-yl)propan-2-amine
PubChem CID70123978
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Namebut-2-enedioic acid;1-(2,3,7,8-tetrahydrothieno[2,3-g]indol-1-yl)propan-2-amine
SMILESCC(N)CN1CCc2ccc3c(c21)CCS3.O=C(O)C=CC(=O)O
InChIInChI=1S/C13H18N2S.C4H4O4/c1-9(14)8-15-6-4-10-2-3-12-11(13(10)15)5-7-16-12;5-3(6)1-2-4(7)8/h2-3,9H,4-8,14H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeySMLXYQZPYOFMLS-UHFFFAOYSA-N
XLogP1.76
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-(2,3,7,8-tetrahydrothieno[2,3-g]indol-1-yl)propan-2-amine?
The IUPAC name of but-2-enedioic acid;1-(2,3,7,8-tetrahydrothieno[2,3-g]indol-1-yl)propan-2-amine (CID 70123978) is but-2-enedioic acid;1-(2,3,7,8-tetrahydrothieno[2,3-g]indol-1-yl)propan-2-amine.
What is the SMILES notation for but-2-enedioic acid;1-(2,3,7,8-tetrahydrothieno[2,3-g]indol-1-yl)propan-2-amine?
The canonical SMILES for but-2-enedioic acid;1-(2,3,7,8-tetrahydrothieno[2,3-g]indol-1-yl)propan-2-amine is CC(N)CN1CCc2ccc3c(c21)CCS3.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-(2,3,7,8-tetrahydrothieno[2,3-g]indol-1-yl)propan-2-amine?
The InChIKey is SMLXYQZPYOFMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S.C4H4O4/c1-9(14)8-15-6-4-10-2-3-12-11(13(10)15)5-7-16-12;5-3(6)1-2-4(7)8/h2-3,9H,4-8,14H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-(2,3,7,8-tetrahydrothieno[2,3-g]indol-1-yl)propan-2-amine?
but-2-enedioic acid;1-(2,3,7,8-tetrahydrothieno[2,3-g]indol-1-yl)propan-2-amine has a molecular weight of 350.44 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-(2,3,7,8-tetrahydrothieno[2,3-g]indol-1-yl)propan-2-amine is sourced from PubChem (CID 70123978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).