3-amino-5-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-1-benzothiophene-2-carboxamide

C16H15BrN2OS — CID 114896710

IUPAC3-amino-5-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
SMILESC#CCN(CC1CC1)C(=O)c1sc2ccc(Br)cc2c1N
InChIInChI=1S/C16H15BrN2OS/c1-2-7-19(9-10-3-4-10)16(20)15-14(18)12-8-11(17)5-6-13(12)21-15/h1,5-6,8,10H,3-4,7,9,18H2
InChIKeyJYPKSYOIVBKYSW-UHFFFAOYSA-N
MW363.28 g/mol
LogP3.73
Rot. Bonds4

About 3-amino-5-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-1-benzothiophene-2-carboxamide

3-amino-5-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-1-benzothiophene-2-carboxamide (PubChem CID 114896710) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is 3-amino-5-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
PubChem CID114896710
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC Name3-amino-5-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
SMILESC#CCN(CC1CC1)C(=O)c1sc2ccc(Br)cc2c1N
InChIInChI=1S/C16H15BrN2OS/c1-2-7-19(9-10-3-4-10)16(20)15-14(18)12-8-11(17)5-6-13(12)21-15/h1,5-6,8,10H,3-4,7,9,18H2
InChIKeyJYPKSYOIVBKYSW-UHFFFAOYSA-N
XLogP3.73
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-5-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-1-benzothiophene-2-carboxamide (CID 114896710) is 3-amino-5-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-1-benzothiophene-2-carboxamide is C#CCN(CC1CC1)C(=O)c1sc2ccc(Br)cc2c1N.
What is the InChIKey of 3-amino-5-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-1-benzothiophene-2-carboxamide?
The InChIKey is JYPKSYOIVBKYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c1-2-7-19(9-10-3-4-10)16(20)15-14(18)12-8-11(17)5-6-13(12)21-15/h1,5-6,8,10H,3-4,7,9,18H2.
What are the key properties of 3-amino-5-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-1-benzothiophene-2-carboxamide?
3-amino-5-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-1-benzothiophene-2-carboxamide has a molecular weight of 363.28 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114896710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).