5-chloro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide

C24H23ClN4O5S2 — CID 135197600

IUPAC5-chloro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide
SMILESCOc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C24H23ClN4O5S2/c1-14-18-9-15(11-20(23(18)28-13-27-14)34-17-5-7-33-8-6-17)16-10-19(24(32-2)26-12-16)29-36(30,31)22-4-3-21(25)35-22/h3-4,9-13,17,29H,5-8H2,1-2H3
InChIKeyGBPNPIDANUNWMR-UHFFFAOYSA-N
MW547.06 g/mol
LogP5.08
Rot. Bonds7

About 5-chloro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide

5-chloro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide (PubChem CID 135197600) has the molecular formula C24H23ClN4O5S2 and a molecular weight of 547.06 g/mol. Its IUPAC name is 5-chloro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide
PubChem CID135197600
Molecular FormulaC24H23ClN4O5S2
Molecular Weight547.06 g/mol
Exact Mass546.08
IUPAC Name5-chloro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide
SMILESCOc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C24H23ClN4O5S2/c1-14-18-9-15(11-20(23(18)28-13-27-14)34-17-5-7-33-8-6-17)16-10-19(24(32-2)26-12-16)29-36(30,31)22-4-3-21(25)35-22/h3-4,9-13,17,29H,5-8H2,1-2H3
InChIKeyGBPNPIDANUNWMR-UHFFFAOYSA-N
XLogP5.08
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.06
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide (CID 135197600) is 5-chloro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide is COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide?
The InChIKey is GBPNPIDANUNWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O5S2/c1-14-18-9-15(11-20(23(18)28-13-27-14)34-17-5-7-33-8-6-17)16-10-19(24(32-2)26-12-16)29-36(30,31)22-4-3-21(25)35-22/h3-4,9-13,17,29H,5-8H2,1-2H3.
What are the key properties of 5-chloro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide?
5-chloro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide has a molecular weight of 547.06 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]thiophene-2-sulfonamide is sourced from PubChem (CID 135197600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).