3-methyl-N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide

C22H17N3O3S2 — CID 1340458

IUPAC3-methyl-N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)oc2ccccc12
InChIInChI=1S/C22H17N3O3S2/c1-13-16-5-2-3-6-17(16)28-19(13)21(27)25-22(29)24-15-10-8-14(9-11-15)23-20(26)18-7-4-12-30-18/h2-12H,1H3,(H,23,26)(H2,24,25,27,29)
InChIKeyDQZOPFWMKJPXDM-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.18
Rot. Bonds4

About 3-methyl-N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide

3-methyl-N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 1340458) has the molecular formula C22H17N3O3S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-methyl-N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID1340458
Molecular FormulaC22H17N3O3S2
Molecular Weight435.53 g/mol
Exact Mass435.07
IUPAC Name3-methyl-N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)oc2ccccc12
InChIInChI=1S/C22H17N3O3S2/c1-13-16-5-2-3-6-17(16)28-19(13)21(27)25-22(29)24-15-10-8-14(9-11-15)23-20(26)18-7-4-12-30-18/h2-12H,1H3,(H,23,26)(H2,24,25,27,29)
InChIKeyDQZOPFWMKJPXDM-UHFFFAOYSA-N
XLogP5.18
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide (CID 1340458) is 3-methyl-N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)oc2ccccc12.
What is the InChIKey of 3-methyl-N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is DQZOPFWMKJPXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S2/c1-13-16-5-2-3-6-17(16)28-19(13)21(27)25-22(29)24-15-10-8-14(9-11-15)23-20(26)18-7-4-12-30-18/h2-12H,1H3,(H,23,26)(H2,24,25,27,29).
What are the key properties of 3-methyl-N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
3-methyl-N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 5.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1340458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).