ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-[2-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate

C28H29N7O4S — CID 58874035

IUPACethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-[2-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(CCNC(=O)OCc3ccccc3)cn3c(-c4cnn(C)c4)cnc23)cc1C
InChIInChI=1S/C28H29N7O4S/c1-4-38-27(36)24-18(2)12-23(40-24)33-25-26-30-14-22(20-13-31-34(3)15-20)35(26)16-21(32-25)10-11-29-28(37)39-17-19-8-6-5-7-9-19/h5-9,12-16H,4,10-11,17H2,1-3H3,(H,29,37)(H,32,33)
InChIKeyCAJHDMMUPYJCSA-UHFFFAOYSA-N
MW559.65 g/mol
LogP4.89
Rot. Bonds10

About ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-[2-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate

ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-[2-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate (PubChem CID 58874035) has the molecular formula C28H29N7O4S and a molecular weight of 559.65 g/mol. Its IUPAC name is ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-[2-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-[2-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate
PubChem CID58874035
Molecular FormulaC28H29N7O4S
Molecular Weight559.65 g/mol
Exact Mass559.20
IUPAC Nameethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-[2-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(CCNC(=O)OCc3ccccc3)cn3c(-c4cnn(C)c4)cnc23)cc1C
InChIInChI=1S/C28H29N7O4S/c1-4-38-27(36)24-18(2)12-23(40-24)33-25-26-30-14-22(20-13-31-34(3)15-20)35(26)16-21(32-25)10-11-29-28(37)39-17-19-8-6-5-7-9-19/h5-9,12-16H,4,10-11,17H2,1-3H3,(H,29,37)(H,32,33)
InChIKeyCAJHDMMUPYJCSA-UHFFFAOYSA-N
XLogP4.89
TPSA124.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-[2-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-[2-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate (CID 58874035) is ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-[2-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-[2-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-[2-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(Nc2nc(CCNC(=O)OCc3ccccc3)cn3c(-c4cnn(C)c4)cnc23)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-[2-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate?
The InChIKey is CAJHDMMUPYJCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O4S/c1-4-38-27(36)24-18(2)12-23(40-24)33-25-26-30-14-22(20-13-31-34(3)15-20)35(26)16-21(32-25)10-11-29-28(37)39-17-19-8-6-5-7-9-19/h5-9,12-16H,4,10-11,17H2,1-3H3,(H,29,37)(H,32,33).
What are the key properties of ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-[2-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-[2-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate has a molecular weight of 559.65 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-[2-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 58874035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).