N-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylquinazolin-6-yl]-N-methylsulfonylmethanesulfonamide

C26H31N5O4S3 — CID 135336994

IUPACN-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylquinazolin-6-yl]-N-methylsulfonylmethanesulfonamide
SMILESCc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N(S(C)(=O)=O)S(C)(=O)=O)ccc2n1
InChIInChI=1S/C26H31N5O4S3/c1-17(24-13-14-25(36-24)21-10-8-7-9-19(21)16-30(3)4)27-26-22-15-20(11-12-23(22)28-18(2)29-26)31(37(5,32)33)38(6,34)35/h7-15,17H,16H2,1-6H3,(H,27,28,29)
InChIKeyXEHWTVILFXNPHG-UHFFFAOYSA-N
MW573.77 g/mol
LogP4.63
Rot. Bonds9

About N-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylquinazolin-6-yl]-N-methylsulfonylmethanesulfonamide

N-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylquinazolin-6-yl]-N-methylsulfonylmethanesulfonamide (PubChem CID 135336994) has the molecular formula C26H31N5O4S3 and a molecular weight of 573.77 g/mol. Its IUPAC name is N-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylquinazolin-6-yl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylquinazolin-6-yl]-N-methylsulfonylmethanesulfonamide
PubChem CID135336994
Molecular FormulaC26H31N5O4S3
Molecular Weight573.77 g/mol
Exact Mass573.15
IUPAC NameN-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylquinazolin-6-yl]-N-methylsulfonylmethanesulfonamide
SMILESCc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N(S(C)(=O)=O)S(C)(=O)=O)ccc2n1
InChIInChI=1S/C26H31N5O4S3/c1-17(24-13-14-25(36-24)21-10-8-7-9-19(21)16-30(3)4)27-26-22-15-20(11-12-23(22)28-18(2)29-26)31(37(5,32)33)38(6,34)35/h7-15,17H,16H2,1-6H3,(H,27,28,29)
InChIKeyXEHWTVILFXNPHG-UHFFFAOYSA-N
XLogP4.63
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.77
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylquinazolin-6-yl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylquinazolin-6-yl]-N-methylsulfonylmethanesulfonamide (CID 135336994) is N-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylquinazolin-6-yl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylquinazolin-6-yl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylquinazolin-6-yl]-N-methylsulfonylmethanesulfonamide is Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N(S(C)(=O)=O)S(C)(=O)=O)ccc2n1.
What is the InChIKey of N-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylquinazolin-6-yl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is XEHWTVILFXNPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S3/c1-17(24-13-14-25(36-24)21-10-8-7-9-19(21)16-30(3)4)27-26-22-15-20(11-12-23(22)28-18(2)29-26)31(37(5,32)33)38(6,34)35/h7-15,17H,16H2,1-6H3,(H,27,28,29).
What are the key properties of N-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylquinazolin-6-yl]-N-methylsulfonylmethanesulfonamide?
N-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylquinazolin-6-yl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 573.77 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylquinazolin-6-yl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 135336994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).