1-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethylcarbamic acid

C26H28N4O4S — CID 135336534

IUPAC1-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethylcarbamic acid
SMILESCOc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4C(C)NC(=O)O)s3)c2cc1OC
InChIInChI=1S/C26H28N4O4S/c1-14(28-26(31)32)17-8-6-7-9-18(17)24-11-10-23(35-24)15(2)27-25-19-12-21(33-4)22(34-5)13-20(19)29-16(3)30-25/h6-15,28H,1-5H3,(H,31,32)(H,27,29,30)
InChIKeyWVJRSCRLUPEYPF-UHFFFAOYSA-N
MW492.60 g/mol
LogP6.19
Rot. Bonds8

About 1-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethylcarbamic acid

1-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethylcarbamic acid (PubChem CID 135336534) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethylcarbamic acid
PubChem CID135336534
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name1-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethylcarbamic acid
SMILESCOc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4C(C)NC(=O)O)s3)c2cc1OC
InChIInChI=1S/C26H28N4O4S/c1-14(28-26(31)32)17-8-6-7-9-18(17)24-11-10-23(35-24)15(2)27-25-19-12-21(33-4)22(34-5)13-20(19)29-16(3)30-25/h6-15,28H,1-5H3,(H,31,32)(H,27,29,30)
InChIKeyWVJRSCRLUPEYPF-UHFFFAOYSA-N
XLogP6.19
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethylcarbamic acid?
The IUPAC name of 1-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethylcarbamic acid (CID 135336534) is 1-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethylcarbamic acid.
What is the SMILES notation for 1-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethylcarbamic acid?
The canonical SMILES for 1-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethylcarbamic acid is COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4C(C)NC(=O)O)s3)c2cc1OC.
What is the InChIKey of 1-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethylcarbamic acid?
The InChIKey is WVJRSCRLUPEYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-14(28-26(31)32)17-8-6-7-9-18(17)24-11-10-23(35-24)15(2)27-25-19-12-21(33-4)22(34-5)13-20(19)29-16(3)30-25/h6-15,28H,1-5H3,(H,31,32)(H,27,29,30).
What are the key properties of 1-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethylcarbamic acid?
1-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethylcarbamic acid has a molecular weight of 492.60 g/mol, XLogP of 6.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]ethylcarbamic acid is sourced from PubChem (CID 135336534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).