1-(3-bromophenyl)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]cyclopropane-1-carboxamide

C20H23BrN2OS — CID 39984612

IUPAC1-(3-bromophenyl)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]cyclopropane-1-carboxamide
SMILESO=C(NC[C@@H](c1cccs1)N1CCCC1)C1(c2cccc(Br)c2)CC1
InChIInChI=1S/C20H23BrN2OS/c21-16-6-3-5-15(13-16)20(8-9-20)19(24)22-14-17(18-7-4-12-25-18)23-10-1-2-11-23/h3-7,12-13,17H,1-2,8-11,14H2,(H,22,24)/t17-/m0/s1
InChIKeyBENMFIVVESFODY-KRWDZBQOSA-N
MW419.39 g/mol
LogP4.50
Rot. Bonds6

About 1-(3-bromophenyl)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]cyclopropane-1-carboxamide

1-(3-bromophenyl)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]cyclopropane-1-carboxamide (PubChem CID 39984612) has the molecular formula C20H23BrN2OS and a molecular weight of 419.39 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]cyclopropane-1-carboxamide
PubChem CID39984612
Molecular FormulaC20H23BrN2OS
Molecular Weight419.39 g/mol
Exact Mass418.07
IUPAC Name1-(3-bromophenyl)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]cyclopropane-1-carboxamide
SMILESO=C(NC[C@@H](c1cccs1)N1CCCC1)C1(c2cccc(Br)c2)CC1
InChIInChI=1S/C20H23BrN2OS/c21-16-6-3-5-15(13-16)20(8-9-20)19(24)22-14-17(18-7-4-12-25-18)23-10-1-2-11-23/h3-7,12-13,17H,1-2,8-11,14H2,(H,22,24)/t17-/m0/s1
InChIKeyBENMFIVVESFODY-KRWDZBQOSA-N
XLogP4.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17012026
5-bromo-2-hydroxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43006527
3-bromo-N-[2-oxo-2-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]ethyl]benzamide
CID 55378248
1-(3-bromophenyl)-N-(2-hydroxypropyl)cyclopropane-1-carboxamide
CID 78855924
5-bromo-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]furan-2-carboxamide
CID 34981283
5-bromo-N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]furan-2-carboxamide
CID 35043440
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 60589999
N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)adamantane-1-carboxamide
CID 17014187
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]adamantane-1-carboxamide
CID 17012416
3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17012410
3-chloro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34951917
N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34950040

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]cyclopropane-1-carboxamide (CID 39984612) is 1-(3-bromophenyl)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]cyclopropane-1-carboxamide is O=C(NC[C@@H](c1cccs1)N1CCCC1)C1(c2cccc(Br)c2)CC1.
What is the InChIKey of 1-(3-bromophenyl)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]cyclopropane-1-carboxamide?
The InChIKey is BENMFIVVESFODY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23BrN2OS/c21-16-6-3-5-15(13-16)20(8-9-20)19(24)22-14-17(18-7-4-12-25-18)23-10-1-2-11-23/h3-7,12-13,17H,1-2,8-11,14H2,(H,22,24)/t17-/m0/s1.
What are the key properties of 1-(3-bromophenyl)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]cyclopropane-1-carboxamide?
1-(3-bromophenyl)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]cyclopropane-1-carboxamide has a molecular weight of 419.39 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 39984612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).