[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone

C29H28FN3O2S — CID 93117068

IUPAC[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
SMILESC[C@@H]1CN(C(=O)c2cc3ccsc3n2Cc2cccc(F)c2)CCN1C(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C29H28FN3O2S/c1-19-17-31(11-12-32(19)27(34)25-16-24(25)21-7-3-2-4-8-21)28(35)26-15-22-10-13-36-29(22)33(26)18-20-6-5-9-23(30)14-20/h2-10,13-15,19,24-25H,11-12,16-18H2,1H3/t19-,24+,25-/m1/s1
InChIKeyGVQGXJPYOSMSHR-BTZRARBUSA-N
MW501.63 g/mol
LogP5.37
Rot. Bonds5

About [(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone

[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone (PubChem CID 93117068) has the molecular formula C29H28FN3O2S and a molecular weight of 501.63 g/mol. Its IUPAC name is [(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone.

Molecular Properties

Compound Name[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
PubChem CID93117068
Molecular FormulaC29H28FN3O2S
Molecular Weight501.63 g/mol
Exact Mass501.19
IUPAC Name[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
SMILESC[C@@H]1CN(C(=O)c2cc3ccsc3n2Cc2cccc(F)c2)CCN1C(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C29H28FN3O2S/c1-19-17-31(11-12-32(19)27(34)25-16-24(25)21-7-3-2-4-8-21)28(35)26-15-22-10-13-36-29(22)33(26)18-20-6-5-9-23(30)14-20/h2-10,13-15,19,24-25H,11-12,16-18H2,1H3/t19-,24+,25-/m1/s1
InChIKeyGVQGXJPYOSMSHR-BTZRARBUSA-N
XLogP5.37
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone?
The IUPAC name of [(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone (CID 93117068) is [(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone.
What is the SMILES notation for [(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone?
The canonical SMILES for [(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone is C[C@@H]1CN(C(=O)c2cc3ccsc3n2Cc2cccc(F)c2)CCN1C(=O)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of [(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone?
The InChIKey is GVQGXJPYOSMSHR-BTZRARBUSA-N. The full InChI is InChI=1S/C29H28FN3O2S/c1-19-17-31(11-12-32(19)27(34)25-16-24(25)21-7-3-2-4-8-21)28(35)26-15-22-10-13-36-29(22)33(26)18-20-6-5-9-23(30)14-20/h2-10,13-15,19,24-25H,11-12,16-18H2,1H3/t19-,24+,25-/m1/s1.
What are the key properties of [(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone?
[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone has a molecular weight of 501.63 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone is sourced from PubChem (CID 93117068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).