1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]-2-thiophen-2-ylethanone

C26H24N2OS2 — CID 92880358

IUPAC1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1ccccc1
InChIInChI=1S/C26H24N2OS2/c29-24(16-19-10-7-15-30-19)28-17-21-20-11-4-5-13-23(20)31-26(21)27-14-6-12-22(27)25(28)18-8-2-1-3-9-18/h1-3,6-10,12,14-15,25H,4-5,11,13,16-17H2/t25-/m1/s1
InChIKeyLJCAYEGLTCDPCS-RUZDIDTESA-N
MW444.63 g/mol
LogP6.15
Rot. Bonds3

About 1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]-2-thiophen-2-ylethanone

1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]-2-thiophen-2-ylethanone (PubChem CID 92880358) has the molecular formula C26H24N2OS2 and a molecular weight of 444.63 g/mol. Its IUPAC name is 1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]-2-thiophen-2-ylethanone
PubChem CID92880358
Molecular FormulaC26H24N2OS2
Molecular Weight444.63 g/mol
Exact Mass444.13
IUPAC Name1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1ccccc1
InChIInChI=1S/C26H24N2OS2/c29-24(16-19-10-7-15-30-19)28-17-21-20-11-4-5-13-23(20)31-26(21)27-14-6-12-22(27)25(28)18-8-2-1-3-9-18/h1-3,6-10,12,14-15,25H,4-5,11,13,16-17H2/t25-/m1/s1
InChIKeyLJCAYEGLTCDPCS-RUZDIDTESA-N
XLogP6.15
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.63
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

2-phenyl-1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]ethanone
CID 92880370
2-methyl-1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]propan-1-one
CID 92880364
(7S)-7-phenyl-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749641
(7R)-7-phenyl-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724678
(7R)-N-(4-ethylphenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724644
(7S)-N-(4-bromophenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749621
N-(furan-2-ylmethyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340418
(7S)-N-(2-ethylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873394
(7S)-7-(3-chlorophenyl)-N-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873311
(7R)-N-(2-chloro-4-methylphenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724656
(7S)-N-propan-2-yl-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873434
(7R)-N,7-bis(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724698

Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]-2-thiophen-2-ylethanone (CID 92880358) is 1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1ccccc1.
What is the InChIKey of 1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]-2-thiophen-2-ylethanone?
The InChIKey is LJCAYEGLTCDPCS-RUZDIDTESA-N. The full InChI is InChI=1S/C26H24N2OS2/c29-24(16-19-10-7-15-30-19)28-17-21-20-11-4-5-13-23(20)31-26(21)27-14-6-12-22(27)25(28)18-8-2-1-3-9-18/h1-3,6-10,12,14-15,25H,4-5,11,13,16-17H2/t25-/m1/s1.
What are the key properties of 1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]-2-thiophen-2-ylethanone?
1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]-2-thiophen-2-ylethanone has a molecular weight of 444.63 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 92880358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).