(1R,2R,3aR)-2-phenyl-1-(thiophene-3-carbonyl)-2,3a-dihydro-1H-naphtho[2,3-e]indolizine-3,3-dicarbonitrile

C29H19N3OS — CID 11945335

IUPAC(1R,2R,3aR)-2-phenyl-1-(thiophene-3-carbonyl)-2,3a-dihydro-1H-naphtho[2,3-e]indolizine-3,3-dicarbonitrile
SMILESN#CC1(C#N)[C@@H](c2ccccc2)[C@H](C(=O)c2ccsc2)N2c3cc4ccccc4cc3C=C[C@@H]21
InChIInChI=1S/C29H19N3OS/c30-17-29(18-31)25-11-10-22-14-20-8-4-5-9-21(20)15-24(22)32(25)27(28(33)23-12-13-34-16-23)26(29)19-6-2-1-3-7-19/h1-16,25-27H/t25-,26+,27-/m1/s1
InChIKeySNCSLJXLRIIOFI-KWXIBIRDSA-N
MW457.56 g/mol
LogP6.19
Rot. Bonds3

About (1R,2R,3aR)-2-phenyl-1-(thiophene-3-carbonyl)-2,3a-dihydro-1H-naphtho[2,3-e]indolizine-3,3-dicarbonitrile

(1R,2R,3aR)-2-phenyl-1-(thiophene-3-carbonyl)-2,3a-dihydro-1H-naphtho[2,3-e]indolizine-3,3-dicarbonitrile (PubChem CID 11945335) has the molecular formula C29H19N3OS and a molecular weight of 457.56 g/mol. Its IUPAC name is (1R,2R,3aR)-2-phenyl-1-(thiophene-3-carbonyl)-2,3a-dihydro-1H-naphtho[2,3-e]indolizine-3,3-dicarbonitrile.

Molecular Properties

Compound Name(1R,2R,3aR)-2-phenyl-1-(thiophene-3-carbonyl)-2,3a-dihydro-1H-naphtho[2,3-e]indolizine-3,3-dicarbonitrile
PubChem CID11945335
Molecular FormulaC29H19N3OS
Molecular Weight457.56 g/mol
Exact Mass457.12
IUPAC Name(1R,2R,3aR)-2-phenyl-1-(thiophene-3-carbonyl)-2,3a-dihydro-1H-naphtho[2,3-e]indolizine-3,3-dicarbonitrile
SMILESN#CC1(C#N)[C@@H](c2ccccc2)[C@H](C(=O)c2ccsc2)N2c3cc4ccccc4cc3C=C[C@@H]21
InChIInChI=1S/C29H19N3OS/c30-17-29(18-31)25-11-10-22-14-20-8-4-5-9-21(20)15-24(22)32(25)27(28(33)23-12-13-34-16-23)26(29)19-6-2-1-3-7-19/h1-16,25-27H/t25-,26+,27-/m1/s1
InChIKeySNCSLJXLRIIOFI-KWXIBIRDSA-N
XLogP6.19
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2S,3aS)-1-benzoyl-2-thiophen-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 126477810
(1S,2S,3aS)-1-benzoyl-7-chloro-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 7039556
1-benzoyl-7-chloro-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3599169
(1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 26916184
1-benzoyl-7-chloro-2-(4-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 4918368
(1R,2R,3aR)-1-benzoyl-7-chloro-2-(4-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 98381364
(1R,2S,3aS)-1-benzoyl-7-chloro-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 100906990
[(1S,2R,3aS)-1-benzoyl-2-(4-chlorophenyl)-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-7-yl] acetate
CID 40961119
1-(4-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3870214
7-chloro-1-(2-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3697208
(1R,2R,3aS)-1-benzoyl-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 1377810
(1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 11862094

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aR)-2-phenyl-1-(thiophene-3-carbonyl)-2,3a-dihydro-1H-naphtho[2,3-e]indolizine-3,3-dicarbonitrile?
The IUPAC name of (1R,2R,3aR)-2-phenyl-1-(thiophene-3-carbonyl)-2,3a-dihydro-1H-naphtho[2,3-e]indolizine-3,3-dicarbonitrile (CID 11945335) is (1R,2R,3aR)-2-phenyl-1-(thiophene-3-carbonyl)-2,3a-dihydro-1H-naphtho[2,3-e]indolizine-3,3-dicarbonitrile.
What is the SMILES notation for (1R,2R,3aR)-2-phenyl-1-(thiophene-3-carbonyl)-2,3a-dihydro-1H-naphtho[2,3-e]indolizine-3,3-dicarbonitrile?
The canonical SMILES for (1R,2R,3aR)-2-phenyl-1-(thiophene-3-carbonyl)-2,3a-dihydro-1H-naphtho[2,3-e]indolizine-3,3-dicarbonitrile is N#CC1(C#N)[C@@H](c2ccccc2)[C@H](C(=O)c2ccsc2)N2c3cc4ccccc4cc3C=C[C@@H]21.
What is the InChIKey of (1R,2R,3aR)-2-phenyl-1-(thiophene-3-carbonyl)-2,3a-dihydro-1H-naphtho[2,3-e]indolizine-3,3-dicarbonitrile?
The InChIKey is SNCSLJXLRIIOFI-KWXIBIRDSA-N. The full InChI is InChI=1S/C29H19N3OS/c30-17-29(18-31)25-11-10-22-14-20-8-4-5-9-21(20)15-24(22)32(25)27(28(33)23-12-13-34-16-23)26(29)19-6-2-1-3-7-19/h1-16,25-27H/t25-,26+,27-/m1/s1.
What are the key properties of (1R,2R,3aR)-2-phenyl-1-(thiophene-3-carbonyl)-2,3a-dihydro-1H-naphtho[2,3-e]indolizine-3,3-dicarbonitrile?
(1R,2R,3aR)-2-phenyl-1-(thiophene-3-carbonyl)-2,3a-dihydro-1H-naphtho[2,3-e]indolizine-3,3-dicarbonitrile has a molecular weight of 457.56 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aR)-2-phenyl-1-(thiophene-3-carbonyl)-2,3a-dihydro-1H-naphtho[2,3-e]indolizine-3,3-dicarbonitrile is sourced from PubChem (CID 11945335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).