N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-iodo-1-benzothiophene-2-carboxamide

C17H11IN4O2S — CID 70927770

IUPACN-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-iodo-1-benzothiophene-2-carboxamide
SMILESNC(=Nc1nc2ccccc2o1)NC(=O)c1sc2ccccc2c1I
InChIInChI=1S/C17H11IN4O2S/c18-13-9-5-1-4-8-12(9)25-14(13)15(23)21-16(19)22-17-20-10-6-2-3-7-11(10)24-17/h1-8H,(H3,19,20,21,22,23)
InChIKeyGOEVNZQMZWKDHM-UHFFFAOYSA-N
MW462.27 g/mol
LogP4.02
Rot. Bonds2

About N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-iodo-1-benzothiophene-2-carboxamide

N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-iodo-1-benzothiophene-2-carboxamide (PubChem CID 70927770) has the molecular formula C17H11IN4O2S and a molecular weight of 462.27 g/mol. Its IUPAC name is N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-iodo-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-iodo-1-benzothiophene-2-carboxamide
PubChem CID70927770
Molecular FormulaC17H11IN4O2S
Molecular Weight462.27 g/mol
Exact Mass461.96
IUPAC NameN-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-iodo-1-benzothiophene-2-carboxamide
SMILESNC(=Nc1nc2ccccc2o1)NC(=O)c1sc2ccccc2c1I
InChIInChI=1S/C17H11IN4O2S/c18-13-9-5-1-4-8-12(9)25-14(13)15(23)21-16(19)22-17-20-10-6-2-3-7-11(10)24-17/h1-8H,(H3,19,20,21,22,23)
InChIKeyGOEVNZQMZWKDHM-UHFFFAOYSA-N
XLogP4.02
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.27
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-iodo-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-iodo-1-benzothiophene-2-carboxamide (CID 70927770) is N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-iodo-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-iodo-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-iodo-1-benzothiophene-2-carboxamide is NC(=Nc1nc2ccccc2o1)NC(=O)c1sc2ccccc2c1I.
What is the InChIKey of N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-iodo-1-benzothiophene-2-carboxamide?
The InChIKey is GOEVNZQMZWKDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11IN4O2S/c18-13-9-5-1-4-8-12(9)25-14(13)15(23)21-16(19)22-17-20-10-6-2-3-7-11(10)24-17/h1-8H,(H3,19,20,21,22,23).
What are the key properties of N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-iodo-1-benzothiophene-2-carboxamide?
N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-iodo-1-benzothiophene-2-carboxamide has a molecular weight of 462.27 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-iodo-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 70927770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).