ethyl [1-[[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]amino]methyl]cyclopentyl] carbonate

C30H35N5O4S — CID 67696931

IUPACethyl [1-[[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]amino]methyl]cyclopentyl] carbonate
SMILESCCCCC(=O)N(Cc1ccc2sc(-c3ccccc3-c3nn[nH]n3)cc2c1)CC1(OC(=O)OCC)CCCC1
InChIInChI=1S/C30H35N5O4S/c1-3-5-12-27(36)35(20-30(15-8-9-16-30)39-29(37)38-4-2)19-21-13-14-25-22(17-21)18-26(40-25)23-10-6-7-11-24(23)28-31-33-34-32-28/h6-7,10-11,13-14,17-18H,3-5,8-9,12,15-16,19-20H2,1-2H3,(H,31,32,33,34)
InChIKeyKYKKDQFJNXGVQN-UHFFFAOYSA-N
MW561.71 g/mol
LogP6.75
Rot. Bonds11

About ethyl [1-[[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]amino]methyl]cyclopentyl] carbonate

ethyl [1-[[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]amino]methyl]cyclopentyl] carbonate (PubChem CID 67696931) has the molecular formula C30H35N5O4S and a molecular weight of 561.71 g/mol. Its IUPAC name is ethyl [1-[[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]amino]methyl]cyclopentyl] carbonate.

Molecular Properties

Compound Nameethyl [1-[[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]amino]methyl]cyclopentyl] carbonate
PubChem CID67696931
Molecular FormulaC30H35N5O4S
Molecular Weight561.71 g/mol
Exact Mass561.24
IUPAC Nameethyl [1-[[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]amino]methyl]cyclopentyl] carbonate
SMILESCCCCC(=O)N(Cc1ccc2sc(-c3ccccc3-c3nn[nH]n3)cc2c1)CC1(OC(=O)OCC)CCCC1
InChIInChI=1S/C30H35N5O4S/c1-3-5-12-27(36)35(20-30(15-8-9-16-30)39-29(37)38-4-2)19-21-13-14-25-22(17-21)18-26(40-25)23-10-6-7-11-24(23)28-31-33-34-32-28/h6-7,10-11,13-14,17-18H,3-5,8-9,12,15-16,19-20H2,1-2H3,(H,31,32,33,34)
InChIKeyKYKKDQFJNXGVQN-UHFFFAOYSA-N
XLogP6.75
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.71
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[[hexanoyl-[[6-[2-(2H-tetrazol-5-yl)phenyl]naphthalen-2-yl]methyl]amino]methyl]cyclopentyl] hydrogen carbonate
CID 67699345
[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-butanoylamino]methyl]cyclopentyl] ethyl carbonate
CID 67697779
[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-butanoylamino]methyl]cyclopentyl] hydrogen carbonate
CID 67697383
[1-[[[6-(2-cyanophenyl)naphthalen-2-yl]methyl-pentanoylamino]methyl]cyclopentyl] ethyl carbonate
CID 67699783
1-[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]cyclohexane-1-carboxylic acid
CID 19960391
[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-(cyclopentanecarbonyl)amino]methyl]cyclopentyl] hydrogen carbonate
CID 67698198
1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid
CID 54193068
2-[6-[[butanoyl-[(1-carboxyoxycyclopentyl)methyl]amino]methyl]naphthalen-2-yl]benzoic acid
CID 67699224
acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 175004099
[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]methyl-cyclopropyloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate
CID 67698152
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 87259889
ethyl 2-[[(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoyl]amino]acetate
CID 57414580

Frequently Asked Questions

What is the IUPAC name of ethyl [1-[[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]amino]methyl]cyclopentyl] carbonate?
The IUPAC name of ethyl [1-[[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]amino]methyl]cyclopentyl] carbonate (CID 67696931) is ethyl [1-[[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]amino]methyl]cyclopentyl] carbonate.
What is the SMILES notation for ethyl [1-[[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]amino]methyl]cyclopentyl] carbonate?
The canonical SMILES for ethyl [1-[[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]amino]methyl]cyclopentyl] carbonate is CCCCC(=O)N(Cc1ccc2sc(-c3ccccc3-c3nn[nH]n3)cc2c1)CC1(OC(=O)OCC)CCCC1.
What is the InChIKey of ethyl [1-[[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]amino]methyl]cyclopentyl] carbonate?
The InChIKey is KYKKDQFJNXGVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4S/c1-3-5-12-27(36)35(20-30(15-8-9-16-30)39-29(37)38-4-2)19-21-13-14-25-22(17-21)18-26(40-25)23-10-6-7-11-24(23)28-31-33-34-32-28/h6-7,10-11,13-14,17-18H,3-5,8-9,12,15-16,19-20H2,1-2H3,(H,31,32,33,34).
What are the key properties of ethyl [1-[[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]amino]methyl]cyclopentyl] carbonate?
ethyl [1-[[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]amino]methyl]cyclopentyl] carbonate has a molecular weight of 561.71 g/mol, XLogP of 6.75, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [1-[[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]amino]methyl]cyclopentyl] carbonate is sourced from PubChem (CID 67696931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).