N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methylpyrazol-1-yl)acetamide

C19H18ClN3O2S — CID 45242116

IUPACN-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methylpyrazol-1-yl)acetamide
SMILESCc1ccn(CC(=O)NCC2Cc3cc(-c4ccsc4)cc(Cl)c3O2)n1
InChIInChI=1S/C19H18ClN3O2S/c1-12-2-4-23(22-12)10-18(24)21-9-16-7-15-6-14(13-3-5-26-11-13)8-17(20)19(15)25-16/h2-6,8,11,16H,7,9-10H2,1H3,(H,21,24)
InChIKeyBTPMEAPKRSZUMS-UHFFFAOYSA-N
MW387.89 g/mol
LogP3.69
Rot. Bonds5

About N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methylpyrazol-1-yl)acetamide

N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methylpyrazol-1-yl)acetamide (PubChem CID 45242116) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methylpyrazol-1-yl)acetamide
PubChem CID45242116
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC NameN-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methylpyrazol-1-yl)acetamide
SMILESCc1ccn(CC(=O)NCC2Cc3cc(-c4ccsc4)cc(Cl)c3O2)n1
InChIInChI=1S/C19H18ClN3O2S/c1-12-2-4-23(22-12)10-18(24)21-9-16-7-15-6-14(13-3-5-26-11-13)8-17(20)19(15)25-16/h2-6,8,11,16H,7,9-10H2,1H3,(H,21,24)
InChIKeyBTPMEAPKRSZUMS-UHFFFAOYSA-N
XLogP3.69
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methylpyrazol-1-yl)acetamide?
The IUPAC name of N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methylpyrazol-1-yl)acetamide (CID 45242116) is N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methylpyrazol-1-yl)acetamide is Cc1ccn(CC(=O)NCC2Cc3cc(-c4ccsc4)cc(Cl)c3O2)n1.
What is the InChIKey of N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methylpyrazol-1-yl)acetamide?
The InChIKey is BTPMEAPKRSZUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-12-2-4-23(22-12)10-18(24)21-9-16-7-15-6-14(13-3-5-26-11-13)8-17(20)19(15)25-16/h2-6,8,11,16H,7,9-10H2,1H3,(H,21,24).
What are the key properties of N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methylpyrazol-1-yl)acetamide?
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methylpyrazol-1-yl)acetamide has a molecular weight of 387.89 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methylpyrazol-1-yl)acetamide is sourced from PubChem (CID 45242116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).