methyl 9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6,7-dimethoxy-2-methylquinazolin-8-yl]nonanoate

C27H36BrN3O4S — CID 169066918

About methyl 9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6,7-dimethoxy-2-methylquinazolin-8-yl]nonanoate

methyl 9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6,7-dimethoxy-2-methylquinazolin-8-yl]nonanoate (PubChem CID 169066918) has the molecular formula C27H36BrN3O4S and a molecular weight of 578.57 g/mol. Its IUPAC name is methyl 9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6,7-dimethoxy-2-methylquinazolin-8-yl]nonanoate.

Molecular Properties

• Compound Name: methyl 9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6,7-dimethoxy-2-methylquinazolin-8-yl]nonanoate
• PubChem CID: 169066918
• Molecular Formula: C27H36BrN3O4S
• Molecular Weight: 578.57 g/mol
• Exact Mass: 577.16
• IUPAC Name: methyl 9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6,7-dimethoxy-2-methylquinazolin-8-yl]nonanoate
• SMILES: COC(=O)CCCCCCCCc1c(OC)c(OC)cc2c(N[C@@H](C)c3cc(Br)cs3)nc(C)nc12
• InChI: InChI=1S/C27H36BrN3O4S/c1-17(23-14-19(28)16-36-23)29-27-21-15-22(33-3)26(35-5)20(25(21)30-18(2)31-27)12-10-8-6-7-9-11-13-24(32)34-4/h14-17H,6-13H2,1-5H3,(H,29,30,31)/t17-/m0/s1
• InChIKey: KLDAJZWQMFNDAW-KRWDZBQOSA-N
• XLogP: 7.40
• TPSA: 82.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.57
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6,7-dimethoxy-2-methylquinazolin-8-yl]nonanoate?

The IUPAC name of methyl 9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6,7-dimethoxy-2-methylquinazolin-8-yl]nonanoate (CID 169066918) is methyl 9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6,7-dimethoxy-2-methylquinazolin-8-yl]nonanoate.

What is the SMILES notation for methyl 9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6,7-dimethoxy-2-methylquinazolin-8-yl]nonanoate?

The canonical SMILES for methyl 9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6,7-dimethoxy-2-methylquinazolin-8-yl]nonanoate is COC(=O)CCCCCCCCc1c(OC)c(OC)cc2c(N[C@@H](C)c3cc(Br)cs3)nc(C)nc12.

What is the InChIKey of methyl 9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6,7-dimethoxy-2-methylquinazolin-8-yl]nonanoate?

The InChIKey is KLDAJZWQMFNDAW-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H36BrN3O4S/c1-17(23-14-19(28)16-36-23)29-27-21-15-22(33-3)26(35-5)20(25(21)30-18(2)31-27)12-10-8-6-7-9-11-13-24(32)34-4/h14-17H,6-13H2,1-5H3,(H,29,30,31)/t17-/m0/s1.

What are the key properties of methyl 9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6,7-dimethoxy-2-methylquinazolin-8-yl]nonanoate?

methyl 9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6,7-dimethoxy-2-methylquinazolin-8-yl]nonanoate has a molecular weight of 578.57 g/mol, XLogP of 7.40, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6,7-dimethoxy-2-methylquinazolin-8-yl]nonanoate is sourced from PubChem (CID 169066918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).