5-chloro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide

C24H24ClN5O5S2 — CID 135197606

About 5-chloro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide

5-chloro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide (PubChem CID 135197606) has the molecular formula C24H24ClN5O5S2 and a molecular weight of 562.07 g/mol. Its IUPAC name is 5-chloro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide
• PubChem CID: 135197606
• Molecular Formula: C24H24ClN5O5S2
• Molecular Weight: 562.07 g/mol
• Exact Mass: 561.09
• IUPAC Name: 5-chloro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide
• SMILES: CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(Cl)s4)c3)cc(O[C@@H]3CCOC3)c2n1
• InChI: InChI=1S/C24H24ClN5O5S2/c1-13-17-8-14(10-19(35-16-6-7-34-12-16)22(17)29-24(26-2)28-13)15-9-18(23(33-3)27-11-15)30-37(31,32)21-5-4-20(25)36-21/h4-5,8-11,16,30H,6-7,12H2,1-3H3,(H,26,28,29)/t16-/m1/s1
• InChIKey: OYPDDBMZDDTYMW-MRXNPFEDSA-N
• XLogP: 4.73
• TPSA: 124.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.07
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide?

The IUPAC name of 5-chloro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide (CID 135197606) is 5-chloro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide.

What is the SMILES notation for 5-chloro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide?

The canonical SMILES for 5-chloro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide is CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(Cl)s4)c3)cc(O[C@@H]3CCOC3)c2n1.

What is the InChIKey of 5-chloro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide?

The InChIKey is OYPDDBMZDDTYMW-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H24ClN5O5S2/c1-13-17-8-14(10-19(35-16-6-7-34-12-16)22(17)29-24(26-2)28-13)15-9-18(23(33-3)27-11-15)30-37(31,32)21-5-4-20(25)36-21/h4-5,8-11,16,30H,6-7,12H2,1-3H3,(H,26,28,29)/t16-/m1/s1.

What are the key properties of 5-chloro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide?

5-chloro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide has a molecular weight of 562.07 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide is sourced from PubChem (CID 135197606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).