N-(5-bromo-2-pyridinyl)-3-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide

C22H20BrN5O2S2 — CID 18728056

IUPACN-(5-bromo-2-pyridinyl)-3-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCSCC1
InChIInChI=1S/C22H20BrN5O2S2/c23-16-5-6-18(25-13-16)27-22(30)19-17(7-10-32-19)26-21(29)15-3-1-14(2-4-15)20(24)28-8-11-31-12-9-28/h1-7,10,13,24H,8-9,11-12H2,(H,26,29)(H,25,27,30)/b24-20-
InChIKeyKBCAMZSPLNVUPM-GFMRDNFCSA-N
MW530.47 g/mol
LogP4.78
Rot. Bonds5

About N-(5-bromo-2-pyridinyl)-3-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide

N-(5-bromo-2-pyridinyl)-3-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide (PubChem CID 18728056) has the molecular formula C22H20BrN5O2S2 and a molecular weight of 530.47 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-3-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-3-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide
PubChem CID18728056
Molecular FormulaC22H20BrN5O2S2
Molecular Weight530.47 g/mol
Exact Mass529.02
IUPAC NameN-(5-bromo-2-pyridinyl)-3-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCSCC1
InChIInChI=1S/C22H20BrN5O2S2/c23-16-5-6-18(25-13-16)27-22(30)19-17(7-10-32-19)26-21(29)15-3-1-14(2-4-15)20(24)28-8-11-31-12-9-28/h1-7,10,13,24H,8-9,11-12H2,(H,26,29)(H,25,27,30)/b24-20-
InChIKeyKBCAMZSPLNVUPM-GFMRDNFCSA-N
XLogP4.78
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.47
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-3-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-3-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide (CID 18728056) is N-(5-bromo-2-pyridinyl)-3-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-3-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-3-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide is [H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCSCC1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-3-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide?
The InChIKey is KBCAMZSPLNVUPM-GFMRDNFCSA-N. The full InChI is InChI=1S/C22H20BrN5O2S2/c23-16-5-6-18(25-13-16)27-22(30)19-17(7-10-32-19)26-21(29)15-3-1-14(2-4-15)20(24)28-8-11-31-12-9-28/h1-7,10,13,24H,8-9,11-12H2,(H,26,29)(H,25,27,30)/b24-20-.
What are the key properties of N-(5-bromo-2-pyridinyl)-3-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide?
N-(5-bromo-2-pyridinyl)-3-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide has a molecular weight of 530.47 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-3-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 18728056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).