(3,5-diamino-4-thiophen-2-ylphenyl)-phenylmethanone

C17H14N2OS — CID 174504701

IUPAC(3,5-diamino-4-thiophen-2-ylphenyl)-phenylmethanone
SMILESNc1cc(C(=O)c2ccccc2)cc(N)c1-c1cccs1
InChIInChI=1S/C17H14N2OS/c18-13-9-12(17(20)11-5-2-1-3-6-11)10-14(19)16(13)15-7-4-8-21-15/h1-10H,18-19H2
InChIKeyJUATYWMIGHTFLA-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.81
Rot. Bonds3

About (3,5-diamino-4-thiophen-2-ylphenyl)-phenylmethanone

(3,5-diamino-4-thiophen-2-ylphenyl)-phenylmethanone (PubChem CID 174504701) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is (3,5-diamino-4-thiophen-2-ylphenyl)-phenylmethanone.

Molecular Properties

Compound Name(3,5-diamino-4-thiophen-2-ylphenyl)-phenylmethanone
PubChem CID174504701
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Name(3,5-diamino-4-thiophen-2-ylphenyl)-phenylmethanone
SMILESNc1cc(C(=O)c2ccccc2)cc(N)c1-c1cccs1
InChIInChI=1S/C17H14N2OS/c18-13-9-12(17(20)11-5-2-1-3-6-11)10-14(19)16(13)15-7-4-8-21-15/h1-10H,18-19H2
InChIKeyJUATYWMIGHTFLA-UHFFFAOYSA-N
XLogP3.81
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-diamino-4-thiophen-2-ylphenyl)-phenylmethanone?
The IUPAC name of (3,5-diamino-4-thiophen-2-ylphenyl)-phenylmethanone (CID 174504701) is (3,5-diamino-4-thiophen-2-ylphenyl)-phenylmethanone.
What is the SMILES notation for (3,5-diamino-4-thiophen-2-ylphenyl)-phenylmethanone?
The canonical SMILES for (3,5-diamino-4-thiophen-2-ylphenyl)-phenylmethanone is Nc1cc(C(=O)c2ccccc2)cc(N)c1-c1cccs1.
What is the InChIKey of (3,5-diamino-4-thiophen-2-ylphenyl)-phenylmethanone?
The InChIKey is JUATYWMIGHTFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c18-13-9-12(17(20)11-5-2-1-3-6-11)10-14(19)16(13)15-7-4-8-21-15/h1-10H,18-19H2.
What are the key properties of (3,5-diamino-4-thiophen-2-ylphenyl)-phenylmethanone?
(3,5-diamino-4-thiophen-2-ylphenyl)-phenylmethanone has a molecular weight of 294.38 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diamino-4-thiophen-2-ylphenyl)-phenylmethanone is sourced from PubChem (CID 174504701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).