ethyl 1-[(1R)-1-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate

C31H30ClNO4S — CID 118599361

IUPACethyl 1-[(1R)-1-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1([C@]2(c3sc(Cl)cc3NC(=O)OC(C)c3ccccc3)C=CC(c3ccccc3)=CC2)CC1
InChIInChI=1S/C31H30ClNO4S/c1-3-36-28(34)31(18-19-31)30(16-14-24(15-17-30)23-12-8-5-9-13-23)27-25(20-26(32)38-27)33-29(35)37-21(2)22-10-6-4-7-11-22/h4-16,20-21H,3,17-19H2,1-2H3,(H,33,35)/t21?,30-/m1/s1
InChIKeyZKBZVDOJHYYZGZ-OOWVFKJZSA-N
MW548.10 g/mol
LogP8.34
Rot. Bonds8

About ethyl 1-[(1R)-1-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate

ethyl 1-[(1R)-1-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate (PubChem CID 118599361) has the molecular formula C31H30ClNO4S and a molecular weight of 548.10 g/mol. Its IUPAC name is ethyl 1-[(1R)-1-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1R)-1-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate
PubChem CID118599361
Molecular FormulaC31H30ClNO4S
Molecular Weight548.10 g/mol
Exact Mass547.16
IUPAC Nameethyl 1-[(1R)-1-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1([C@]2(c3sc(Cl)cc3NC(=O)OC(C)c3ccccc3)C=CC(c3ccccc3)=CC2)CC1
InChIInChI=1S/C31H30ClNO4S/c1-3-36-28(34)31(18-19-31)30(16-14-24(15-17-30)23-12-8-5-9-13-23)27-25(20-26(32)38-27)33-29(35)37-21(2)22-10-6-4-7-11-22/h4-16,20-21H,3,17-19H2,1-2H3,(H,33,35)/t21?,30-/m1/s1
InChIKeyZKBZVDOJHYYZGZ-OOWVFKJZSA-N
XLogP8.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.10
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1R)-1-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[(1R)-1-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate (CID 118599361) is ethyl 1-[(1R)-1-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(1R)-1-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[(1R)-1-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate is CCOC(=O)C1([C@]2(c3sc(Cl)cc3NC(=O)OC(C)c3ccccc3)C=CC(c3ccccc3)=CC2)CC1.
What is the InChIKey of ethyl 1-[(1R)-1-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate?
The InChIKey is ZKBZVDOJHYYZGZ-OOWVFKJZSA-N. The full InChI is InChI=1S/C31H30ClNO4S/c1-3-36-28(34)31(18-19-31)30(16-14-24(15-17-30)23-12-8-5-9-13-23)27-25(20-26(32)38-27)33-29(35)37-21(2)22-10-6-4-7-11-22/h4-16,20-21H,3,17-19H2,1-2H3,(H,33,35)/t21?,30-/m1/s1.
What are the key properties of ethyl 1-[(1R)-1-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate?
ethyl 1-[(1R)-1-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate has a molecular weight of 548.10 g/mol, XLogP of 8.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1R)-1-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-4-phenylcyclohexa-2,4-dien-1-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118599361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).