1-(4-methylthiophen-3-yl)ethyl N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate

C29H26FNO3S2 — CID 118602853

IUPAC1-(4-methylthiophen-3-yl)ethyl N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate
SMILESCC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NC(=O)OC(C)c4cscc4C)cc3)cc2)CC1
InChIInChI=1S/C29H26FNO3S2/c1-17-15-35-16-24(17)18(2)34-28(33)31-25-14-26(30)36-27(25)22-6-4-20(5-7-22)21-8-10-23(11-9-21)29(12-13-29)19(3)32/h4-11,14-16,18H,12-13H2,1-3H3,(H,31,33)
InChIKeyNBARPWYACNFKOR-UHFFFAOYSA-N
MW519.66 g/mol
LogP8.52
Rot. Bonds7

About 1-(4-methylthiophen-3-yl)ethyl N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate

1-(4-methylthiophen-3-yl)ethyl N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate (PubChem CID 118602853) has the molecular formula C29H26FNO3S2 and a molecular weight of 519.66 g/mol. Its IUPAC name is 1-(4-methylthiophen-3-yl)ethyl N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate.

Molecular Properties

Compound Name1-(4-methylthiophen-3-yl)ethyl N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate
PubChem CID118602853
Molecular FormulaC29H26FNO3S2
Molecular Weight519.66 g/mol
Exact Mass519.13
IUPAC Name1-(4-methylthiophen-3-yl)ethyl N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate
SMILESCC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NC(=O)OC(C)c4cscc4C)cc3)cc2)CC1
InChIInChI=1S/C29H26FNO3S2/c1-17-15-35-16-24(17)18(2)34-28(33)31-25-14-26(30)36-27(25)22-6-4-20(5-7-22)21-8-10-23(11-9-21)29(12-13-29)19(3)32/h4-11,14-16,18H,12-13H2,1-3H3,(H,31,33)
InChIKeyNBARPWYACNFKOR-UHFFFAOYSA-N
XLogP8.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-(4-fluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate
CID 118602805
1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
CID 76683474
[(1R)-1-(2-methylphenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
CID 118602836
[(1R)-1-(2,5-difluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
CID 118602838
ethyl 1-[4-[4-[3-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 118480388
1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
CID 76683583
ethyl 1-[4-[4-[3-[1-(4-chlorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 118480414
1-[4-[2-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 175013801
1-[4-[4-[5-fluoro-3-[1-(5-fluoro-2-methylphenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
CID 118480392
1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 118480375
ethyl 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 118480354
ethyl 1-[4-[4-[5-fluoro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
CID 118480550

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylthiophen-3-yl)ethyl N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate?
The IUPAC name of 1-(4-methylthiophen-3-yl)ethyl N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate (CID 118602853) is 1-(4-methylthiophen-3-yl)ethyl N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate.
What is the SMILES notation for 1-(4-methylthiophen-3-yl)ethyl N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate?
The canonical SMILES for 1-(4-methylthiophen-3-yl)ethyl N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate is CC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NC(=O)OC(C)c4cscc4C)cc3)cc2)CC1.
What is the InChIKey of 1-(4-methylthiophen-3-yl)ethyl N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate?
The InChIKey is NBARPWYACNFKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO3S2/c1-17-15-35-16-24(17)18(2)34-28(33)31-25-14-26(30)36-27(25)22-6-4-20(5-7-22)21-8-10-23(11-9-21)29(12-13-29)19(3)32/h4-11,14-16,18H,12-13H2,1-3H3,(H,31,33).
What are the key properties of 1-(4-methylthiophen-3-yl)ethyl N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate?
1-(4-methylthiophen-3-yl)ethyl N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate has a molecular weight of 519.66 g/mol, XLogP of 8.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylthiophen-3-yl)ethyl N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate is sourced from PubChem (CID 118602853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).