1-[6-(4-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]-3-phenylurea

C27H27N7O4S — CID 58677967

IUPAC1-[6-(4-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]-3-phenylurea
SMILESCOc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cc(NC(=O)Nc4ccccc4)cc(c2)N3)cc1
InChIInChI=1S/C27H27N7O4S/c1-38-22-10-8-18(9-11-22)24-17-29-26-31-20-14-21(33-27(35)32-19-6-3-2-4-7-19)16-23(15-20)39(36,37)30-13-5-12-28-25(24)34-26/h2-4,6-11,14-17,30H,5,12-13H2,1H3,(H2,32,33,35)(H2,28,29,31,34)
InChIKeyXVFLSHDXDVOWTF-UHFFFAOYSA-N
MW545.63 g/mol
LogP4.63
Rot. Bonds4

About 1-[6-(4-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]-3-phenylurea

1-[6-(4-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]-3-phenylurea (PubChem CID 58677967) has the molecular formula C27H27N7O4S and a molecular weight of 545.63 g/mol. Its IUPAC name is 1-[6-(4-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[6-(4-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]-3-phenylurea
PubChem CID58677967
Molecular FormulaC27H27N7O4S
Molecular Weight545.63 g/mol
Exact Mass545.18
IUPAC Name1-[6-(4-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]-3-phenylurea
SMILESCOc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cc(NC(=O)Nc4ccccc4)cc(c2)N3)cc1
InChIInChI=1S/C27H27N7O4S/c1-38-22-10-8-18(9-11-22)24-17-29-26-31-20-14-21(33-27(35)32-19-6-3-2-4-7-19)16-23(15-20)39(36,37)30-13-5-12-28-25(24)34-26/h2-4,6-11,14-17,30H,5,12-13H2,1H3,(H2,32,33,35)(H2,28,29,31,34)
InChIKeyXVFLSHDXDVOWTF-UHFFFAOYSA-N
XLogP4.63
TPSA146.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.63
LogP ≤ 54.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 1-[6-(4-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]-3-phenylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]-3-phenylurea?
The IUPAC name of 1-[6-(4-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]-3-phenylurea (CID 58677967) is 1-[6-(4-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]-3-phenylurea.
What is the SMILES notation for 1-[6-(4-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]-3-phenylurea?
The canonical SMILES for 1-[6-(4-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]-3-phenylurea is COc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cc(NC(=O)Nc4ccccc4)cc(c2)N3)cc1.
What is the InChIKey of 1-[6-(4-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]-3-phenylurea?
The InChIKey is XVFLSHDXDVOWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O4S/c1-38-22-10-8-18(9-11-22)24-17-29-26-31-20-14-21(33-27(35)32-19-6-3-2-4-7-19)16-23(15-20)39(36,37)30-13-5-12-28-25(24)34-26/h2-4,6-11,14-17,30H,5,12-13H2,1H3,(H2,32,33,35)(H2,28,29,31,34).
What are the key properties of 1-[6-(4-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]-3-phenylurea?
1-[6-(4-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]-3-phenylurea has a molecular weight of 545.63 g/mol, XLogP of 4.63, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]-3-phenylurea is sourced from PubChem (CID 58677967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).