N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)-2-thiophen-2-ylquinoline-4-carboxamide

C27H17N3OS2 — CID 3440768

IUPACN-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)-2-thiophen-2-ylquinoline-4-carboxamide
SMILESO=C(Nc1nc2c(cc3c4c(cccc42)CC3)s1)c1cc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C27H17N3OS2/c31-26(19-14-21(22-9-4-12-32-22)28-20-8-2-1-6-17(19)20)30-27-29-25-18-7-3-5-15-10-11-16(24(15)18)13-23(25)33-27/h1-9,12-14H,10-11H2,(H,29,30,31)
InChIKeyKGEWEYZNXBHONO-UHFFFAOYSA-N
MW463.59 g/mol
LogP7.08
Rot. Bonds3

About N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)-2-thiophen-2-ylquinoline-4-carboxamide

N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 3440768) has the molecular formula C27H17N3OS2 and a molecular weight of 463.59 g/mol. Its IUPAC name is N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)-2-thiophen-2-ylquinoline-4-carboxamide
PubChem CID3440768
Molecular FormulaC27H17N3OS2
Molecular Weight463.59 g/mol
Exact Mass463.08
IUPAC NameN-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)-2-thiophen-2-ylquinoline-4-carboxamide
SMILESO=C(Nc1nc2c(cc3c4c(cccc42)CC3)s1)c1cc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C27H17N3OS2/c31-26(19-14-21(22-9-4-12-32-22)28-20-8-2-1-6-17(19)20)30-27-29-25-18-7-3-5-15-10-11-16(24(15)18)13-23(25)33-27/h1-9,12-14H,10-11H2,(H,29,30,31)
InChIKeyKGEWEYZNXBHONO-UHFFFAOYSA-N
XLogP7.08
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)-2-thiophen-2-ylquinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)-2-thiophen-2-ylquinoline-4-carboxamide?
The IUPAC name of N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)-2-thiophen-2-ylquinoline-4-carboxamide (CID 3440768) is N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)-2-thiophen-2-ylquinoline-4-carboxamide.
What is the SMILES notation for N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)-2-thiophen-2-ylquinoline-4-carboxamide?
The canonical SMILES for N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)-2-thiophen-2-ylquinoline-4-carboxamide is O=C(Nc1nc2c(cc3c4c(cccc42)CC3)s1)c1cc(-c2cccs2)nc2ccccc12.
What is the InChIKey of N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)-2-thiophen-2-ylquinoline-4-carboxamide?
The InChIKey is KGEWEYZNXBHONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3OS2/c31-26(19-14-21(22-9-4-12-32-22)28-20-8-2-1-6-17(19)20)30-27-29-25-18-7-3-5-15-10-11-16(24(15)18)13-23(25)33-27/h1-9,12-14H,10-11H2,(H,29,30,31).
What are the key properties of N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)-2-thiophen-2-ylquinoline-4-carboxamide?
N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 463.59 g/mol, XLogP of 7.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 3440768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).