methyl 1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]-1-benzothiophen-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C34H29NO4S — CID 71266264

IUPACmethyl 1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]-1-benzothiophen-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4c(NC(=O)O[C@H](C)c5ccccc5)sc5ccccc45)cc3)cc2)CC1
InChIInChI=1S/C34H29NO4S/c1-22(23-8-4-3-5-9-23)39-33(37)35-31-30(28-10-6-7-11-29(28)40-31)26-14-12-24(13-15-26)25-16-18-27(19-17-25)34(20-21-34)32(36)38-2/h3-19,22H,20-21H2,1-2H3,(H,35,37)/t22-/m1/s1
InChIKeyPWICPVXGKAEEAY-JOCHJYFZSA-N
MW547.68 g/mol
LogP8.75
Rot. Bonds7

About methyl 1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]-1-benzothiophen-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]-1-benzothiophen-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 71266264) has the molecular formula C34H29NO4S and a molecular weight of 547.68 g/mol. Its IUPAC name is methyl 1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]-1-benzothiophen-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]-1-benzothiophen-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID71266264
Molecular FormulaC34H29NO4S
Molecular Weight547.68 g/mol
Exact Mass547.18
IUPAC Namemethyl 1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]-1-benzothiophen-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4c(NC(=O)O[C@H](C)c5ccccc5)sc5ccccc45)cc3)cc2)CC1
InChIInChI=1S/C34H29NO4S/c1-22(23-8-4-3-5-9-23)39-33(37)35-31-30(28-10-6-7-11-29(28)40-31)26-14-12-24(13-15-26)25-16-18-27(19-17-25)34(20-21-34)32(36)38-2/h3-19,22H,20-21H2,1-2H3,(H,35,37)/t22-/m1/s1
InChIKeyPWICPVXGKAEEAY-JOCHJYFZSA-N
XLogP8.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]-1-benzothiophen-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

methyl 1-[4-[4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 89452967
1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 89449096
1-[4-[4-[5-(1-phenylethoxycarbonylamino)thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266635
methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 78057947
methyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate
CID 71266464
methyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate
CID 70819364
ethane;methyl 1-[4-[4-[3-[[(1R)-1-phenylethoxy]carbonylamino]-6-(trifluoromethyl)furo[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 144533491
methyl 1-[4-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71264564
methyl 1-[4-[4-[5-methyl-3-(1-phenylethoxycarbonylamino)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 123205716
methyl 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]cyclohexen-1-yl]phenyl]cyclopropane-1-carboxylate
CID 123774223
methyl 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71264687
1-[4-[4-[4-(1-phenylethoxycarbonylamino)pyridazin-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266217

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]-1-benzothiophen-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]-1-benzothiophen-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 71266264) is methyl 1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]-1-benzothiophen-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]-1-benzothiophen-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]-1-benzothiophen-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3ccc(-c4c(NC(=O)O[C@H](C)c5ccccc5)sc5ccccc45)cc3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]-1-benzothiophen-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is PWICPVXGKAEEAY-JOCHJYFZSA-N. The full InChI is InChI=1S/C34H29NO4S/c1-22(23-8-4-3-5-9-23)39-33(37)35-31-30(28-10-6-7-11-29(28)40-31)26-14-12-24(13-15-26)25-16-18-27(19-17-25)34(20-21-34)32(36)38-2/h3-19,22H,20-21H2,1-2H3,(H,35,37)/t22-/m1/s1.
What are the key properties of methyl 1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]-1-benzothiophen-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]-1-benzothiophen-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 547.68 g/mol, XLogP of 8.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]-1-benzothiophen-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71266264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).