N-[(Z)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]thiophene-2-carboxamide

C30H21N3O3S — CID 27160674

IUPACN-[(Z)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]thiophene-2-carboxamide
SMILESO=C(N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1cccs1
InChIInChI=1S/C30H21N3O3S/c34-27(23-15-8-16-37-23)32-31-17-30-21-13-6-4-11-19(21)24(20-12-5-7-14-22(20)30)25-26(30)29(36)33(28(25)35)18-9-2-1-3-10-18/h1-17,24-26H,(H,32,34)/b31-17-/t24?,25-,26+,30?/m0/s1
InChIKeyKSVJILBCIGWPJE-ZSLBCABHSA-N
MW503.58 g/mol
LogP4.71
Rot. Bonds4

About N-[(Z)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]thiophene-2-carboxamide

N-[(Z)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]thiophene-2-carboxamide (PubChem CID 27160674) has the molecular formula C30H21N3O3S and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[(Z)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]thiophene-2-carboxamide
PubChem CID27160674
Molecular FormulaC30H21N3O3S
Molecular Weight503.58 g/mol
Exact Mass503.13
IUPAC NameN-[(Z)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]thiophene-2-carboxamide
SMILESO=C(N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1cccs1
InChIInChI=1S/C30H21N3O3S/c34-27(23-15-8-16-37-23)32-31-17-30-21-13-6-4-11-19(21)24(20-12-5-7-14-22(20)30)25-26(30)29(36)33(28(25)35)18-9-2-1-3-10-18/h1-17,24-26H,(H,32,34)/b31-17-/t24?,25-,26+,30?/m0/s1
InChIKeyKSVJILBCIGWPJE-ZSLBCABHSA-N
XLogP4.71
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[(Z)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]thiophene-2-carboxamide (CID 27160674) is N-[(Z)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(Z)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[(Z)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]thiophene-2-carboxamide is O=C(N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1cccs1.
What is the InChIKey of N-[(Z)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]thiophene-2-carboxamide?
The InChIKey is KSVJILBCIGWPJE-ZSLBCABHSA-N. The full InChI is InChI=1S/C30H21N3O3S/c34-27(23-15-8-16-37-23)32-31-17-30-21-13-6-4-11-19(21)24(20-12-5-7-14-22(20)30)25-26(30)29(36)33(28(25)35)18-9-2-1-3-10-18/h1-17,24-26H,(H,32,34)/b31-17-/t24?,25-,26+,30?/m0/s1.
What are the key properties of N-[(Z)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]thiophene-2-carboxamide?
N-[(Z)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]thiophene-2-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 27160674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).