7-[3-chloro-4-(furan-2-ylmethoxy)phenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C30H25ClN6O5S — CID 15940409

About 7-[3-chloro-4-(furan-2-ylmethoxy)phenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-[3-chloro-4-(furan-2-ylmethoxy)phenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 15940409) has the molecular formula C30H25ClN6O5S and a molecular weight of 617.09 g/mol. Its IUPAC name is 7-[3-chloro-4-(furan-2-ylmethoxy)phenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 7-[3-chloro-4-(furan-2-ylmethoxy)phenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 15940409
• Molecular Formula: C30H25ClN6O5S
• Molecular Weight: 617.09 g/mol
• Exact Mass: 616.13
• IUPAC Name: 7-[3-chloro-4-(furan-2-ylmethoxy)phenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: O=C(Nc1ccc(CN2CCOCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(OCc2ccco2)c(Cl)c1
• InChI: InChI=1S/C30H25ClN6O5S/c31-22-14-20(7-8-23(22)42-16-21-2-1-11-41-21)37-27-24-25(35-30(37)39)26(43-29(24)33-17-32-27)28(38)34-19-5-3-18(4-6-19)15-36-9-12-40-13-10-36/h1-8,11,14,17H,9-10,12-13,15-16H2,(H,34,38)(H,35,39)
• InChIKey: XRKCGSIZDGIKAQ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 122.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.09
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-4-(furan-2-ylmethoxy)phenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 7-[3-chloro-4-(furan-2-ylmethoxy)phenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 15940409) is 7-[3-chloro-4-(furan-2-ylmethoxy)phenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 7-[3-chloro-4-(furan-2-ylmethoxy)phenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 7-[3-chloro-4-(furan-2-ylmethoxy)phenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is O=C(Nc1ccc(CN2CCOCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(OCc2ccco2)c(Cl)c1.

What is the InChIKey of 7-[3-chloro-4-(furan-2-ylmethoxy)phenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is XRKCGSIZDGIKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN6O5S/c31-22-14-20(7-8-23(22)42-16-21-2-1-11-41-21)37-27-24-25(35-30(37)39)26(43-29(24)33-17-32-27)28(38)34-19-5-3-18(4-6-19)15-36-9-12-40-13-10-36/h1-8,11,14,17H,9-10,12-13,15-16H2,(H,34,38)(H,35,39).

What are the key properties of 7-[3-chloro-4-(furan-2-ylmethoxy)phenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-[3-chloro-4-(furan-2-ylmethoxy)phenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 617.09 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-chloro-4-(furan-2-ylmethoxy)phenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 15940409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).