ethyl 2-[5-(cyclopropylmethyl)-4-[(3-methyl-4-methylsulfinylphenyl)methyl]-3-(3-prop-1-ynylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate

C31H31N3O3S2 — CID 156568326

IUPACethyl 2-[5-(cyclopropylmethyl)-4-[(3-methyl-4-methylsulfinylphenyl)methyl]-3-(3-prop-1-ynylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCC#Cc1cccc(-c2nn(-c3nc(C(=O)OCC)cs3)c(CC3CC3)c2Cc2ccc(S(C)=O)c(C)c2)c1
InChIInChI=1S/C31H31N3O3S2/c1-5-8-21-9-7-10-24(16-21)29-25(17-23-13-14-28(39(4)36)20(3)15-23)27(18-22-11-12-22)34(33-29)31-32-26(19-38-31)30(35)37-6-2/h7,9-10,13-16,19,22H,6,11-12,17-18H2,1-4H3
InChIKeyGLVPCKULAFWMRD-UHFFFAOYSA-N
MW557.74 g/mol
LogP6.13
Rot. Bonds9

About ethyl 2-[5-(cyclopropylmethyl)-4-[(3-methyl-4-methylsulfinylphenyl)methyl]-3-(3-prop-1-ynylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[5-(cyclopropylmethyl)-4-[(3-methyl-4-methylsulfinylphenyl)methyl]-3-(3-prop-1-ynylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 156568326) has the molecular formula C31H31N3O3S2 and a molecular weight of 557.74 g/mol. Its IUPAC name is ethyl 2-[5-(cyclopropylmethyl)-4-[(3-methyl-4-methylsulfinylphenyl)methyl]-3-(3-prop-1-ynylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-(cyclopropylmethyl)-4-[(3-methyl-4-methylsulfinylphenyl)methyl]-3-(3-prop-1-ynylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID156568326
Molecular FormulaC31H31N3O3S2
Molecular Weight557.74 g/mol
Exact Mass557.18
IUPAC Nameethyl 2-[5-(cyclopropylmethyl)-4-[(3-methyl-4-methylsulfinylphenyl)methyl]-3-(3-prop-1-ynylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCC#Cc1cccc(-c2nn(-c3nc(C(=O)OCC)cs3)c(CC3CC3)c2Cc2ccc(S(C)=O)c(C)c2)c1
InChIInChI=1S/C31H31N3O3S2/c1-5-8-21-9-7-10-24(16-21)29-25(17-23-13-14-28(39(4)36)20(3)15-23)27(18-22-11-12-22)34(33-29)31-32-26(19-38-31)30(35)37-6-2/h7,9-10,13-16,19,22H,6,11-12,17-18H2,1-4H3
InChIKeyGLVPCKULAFWMRD-UHFFFAOYSA-N
XLogP6.13
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(cyclopropylmethyl)-4-[(3-methyl-4-methylsulfinylphenyl)methyl]-3-(3-prop-1-ynylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[5-(cyclopropylmethyl)-4-[(3-methyl-4-methylsulfinylphenyl)methyl]-3-(3-prop-1-ynylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate (CID 156568326) is ethyl 2-[5-(cyclopropylmethyl)-4-[(3-methyl-4-methylsulfinylphenyl)methyl]-3-(3-prop-1-ynylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[5-(cyclopropylmethyl)-4-[(3-methyl-4-methylsulfinylphenyl)methyl]-3-(3-prop-1-ynylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[5-(cyclopropylmethyl)-4-[(3-methyl-4-methylsulfinylphenyl)methyl]-3-(3-prop-1-ynylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate is CC#Cc1cccc(-c2nn(-c3nc(C(=O)OCC)cs3)c(CC3CC3)c2Cc2ccc(S(C)=O)c(C)c2)c1.
What is the InChIKey of ethyl 2-[5-(cyclopropylmethyl)-4-[(3-methyl-4-methylsulfinylphenyl)methyl]-3-(3-prop-1-ynylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is GLVPCKULAFWMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3S2/c1-5-8-21-9-7-10-24(16-21)29-25(17-23-13-14-28(39(4)36)20(3)15-23)27(18-22-11-12-22)34(33-29)31-32-26(19-38-31)30(35)37-6-2/h7,9-10,13-16,19,22H,6,11-12,17-18H2,1-4H3.
What are the key properties of ethyl 2-[5-(cyclopropylmethyl)-4-[(3-methyl-4-methylsulfinylphenyl)methyl]-3-(3-prop-1-ynylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[5-(cyclopropylmethyl)-4-[(3-methyl-4-methylsulfinylphenyl)methyl]-3-(3-prop-1-ynylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 557.74 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(cyclopropylmethyl)-4-[(3-methyl-4-methylsulfinylphenyl)methyl]-3-(3-prop-1-ynylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 156568326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).