N-[[5-[2-(7-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide

C22H25N3O3S2 — CID 175681623

IUPACN-[[5-[2-(7-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide
SMILESCOc1ccc2c(SCC(=O)c3ccc(CNC(=O)C(C)(C)C)s3)nc(C)nc2c1
InChIInChI=1S/C22H25N3O3S2/c1-13-24-17-10-14(28-5)6-8-16(17)20(25-13)29-12-18(26)19-9-7-15(30-19)11-23-21(27)22(2,3)4/h6-10H,11-12H2,1-5H3,(H,23,27)
InChIKeyJWJBHCQBIQSLTF-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.65
Rot. Bonds7

About N-[[5-[2-(7-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide

N-[[5-[2-(7-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide (PubChem CID 175681623) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-[[5-[2-(7-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[5-[2-(7-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide
PubChem CID175681623
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC NameN-[[5-[2-(7-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide
SMILESCOc1ccc2c(SCC(=O)c3ccc(CNC(=O)C(C)(C)C)s3)nc(C)nc2c1
InChIInChI=1S/C22H25N3O3S2/c1-13-24-17-10-14(28-5)6-8-16(17)20(25-13)29-12-18(26)19-9-7-15(30-19)11-23-21(27)22(2,3)4/h6-10H,11-12H2,1-5H3,(H,23,27)
InChIKeyJWJBHCQBIQSLTF-UHFFFAOYSA-N
XLogP4.65
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(7-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[5-[2-(7-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide (CID 175681623) is N-[[5-[2-(7-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[5-[2-(7-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[5-[2-(7-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide is COc1ccc2c(SCC(=O)c3ccc(CNC(=O)C(C)(C)C)s3)nc(C)nc2c1.
What is the InChIKey of N-[[5-[2-(7-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide?
The InChIKey is JWJBHCQBIQSLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-13-24-17-10-14(28-5)6-8-16(17)20(25-13)29-12-18(26)19-9-7-15(30-19)11-23-21(27)22(2,3)4/h6-10H,11-12H2,1-5H3,(H,23,27).
What are the key properties of N-[[5-[2-(7-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide?
N-[[5-[2-(7-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide has a molecular weight of 443.59 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(7-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 175681623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).