[2-[3-amino-2-(cyclopropylcarbamoyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-6-methylcyclohexa-2,4-dien-1-yl]oxidanium

C24H24N3O2S+ — CID 163806447

IUPAC[2-[3-amino-2-(cyclopropylcarbamoyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-6-methylcyclohexa-2,4-dien-1-yl]oxidanium
SMILESCC1C=CC=C(c2cc(-c3ccccc3)c3c(N)c(C(=O)NC4CC4)sc3n2)C1[OH2+]
InChIInChI=1S/C24H23N3O2S/c1-13-6-5-9-16(21(13)28)18-12-17(14-7-3-2-4-8-14)19-20(25)22(30-24(19)27-18)23(29)26-15-10-11-15/h2-9,12-13,15,21,28H,10-11,25H2,1H3,(H,26,29)/p+1
InChIKeyNJLDMRDIMFZMOH-UHFFFAOYSA-O
MW418.54 g/mol
LogP4.12
Rot. Bonds4

About [2-[3-amino-2-(cyclopropylcarbamoyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-6-methylcyclohexa-2,4-dien-1-yl]oxidanium

[2-[3-amino-2-(cyclopropylcarbamoyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-6-methylcyclohexa-2,4-dien-1-yl]oxidanium (PubChem CID 163806447) has the molecular formula C24H24N3O2S+ and a molecular weight of 418.54 g/mol. Its IUPAC name is [2-[3-amino-2-(cyclopropylcarbamoyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-6-methylcyclohexa-2,4-dien-1-yl]oxidanium.

Molecular Properties

Compound Name[2-[3-amino-2-(cyclopropylcarbamoyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-6-methylcyclohexa-2,4-dien-1-yl]oxidanium
PubChem CID163806447
Molecular FormulaC24H24N3O2S+
Molecular Weight418.54 g/mol
Exact Mass418.16
IUPAC Name[2-[3-amino-2-(cyclopropylcarbamoyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-6-methylcyclohexa-2,4-dien-1-yl]oxidanium
SMILESCC1C=CC=C(c2cc(-c3ccccc3)c3c(N)c(C(=O)NC4CC4)sc3n2)C1[OH2+]
InChIInChI=1S/C24H23N3O2S/c1-13-6-5-9-16(21(13)28)18-12-17(14-7-3-2-4-8-14)19-20(25)22(30-24(19)27-18)23(29)26-15-10-11-15/h2-9,12-13,15,21,28H,10-11,25H2,1H3,(H,26,29)/p+1
InChIKeyNJLDMRDIMFZMOH-UHFFFAOYSA-O
XLogP4.12
TPSA90.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-amino-2-(cyclopropylcarbamoyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-6-methylcyclohexa-2,4-dien-1-yl]oxidanium?
The IUPAC name of [2-[3-amino-2-(cyclopropylcarbamoyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-6-methylcyclohexa-2,4-dien-1-yl]oxidanium (CID 163806447) is [2-[3-amino-2-(cyclopropylcarbamoyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-6-methylcyclohexa-2,4-dien-1-yl]oxidanium.
What is the SMILES notation for [2-[3-amino-2-(cyclopropylcarbamoyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-6-methylcyclohexa-2,4-dien-1-yl]oxidanium?
The canonical SMILES for [2-[3-amino-2-(cyclopropylcarbamoyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-6-methylcyclohexa-2,4-dien-1-yl]oxidanium is CC1C=CC=C(c2cc(-c3ccccc3)c3c(N)c(C(=O)NC4CC4)sc3n2)C1[OH2+].
What is the InChIKey of [2-[3-amino-2-(cyclopropylcarbamoyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-6-methylcyclohexa-2,4-dien-1-yl]oxidanium?
The InChIKey is NJLDMRDIMFZMOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23N3O2S/c1-13-6-5-9-16(21(13)28)18-12-17(14-7-3-2-4-8-14)19-20(25)22(30-24(19)27-18)23(29)26-15-10-11-15/h2-9,12-13,15,21,28H,10-11,25H2,1H3,(H,26,29)/p+1.
What are the key properties of [2-[3-amino-2-(cyclopropylcarbamoyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-6-methylcyclohexa-2,4-dien-1-yl]oxidanium?
[2-[3-amino-2-(cyclopropylcarbamoyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-6-methylcyclohexa-2,4-dien-1-yl]oxidanium has a molecular weight of 418.54 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-amino-2-(cyclopropylcarbamoyl)-4-phenylthieno[2,3-b]pyridin-6-yl]-6-methylcyclohexa-2,4-dien-1-yl]oxidanium is sourced from PubChem (CID 163806447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).