ethyl 4-[3-[[(E)-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C21H17N5O3S — CID 91928602

IUPACethyl 4-[3-[[(E)-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3cccc(NC(=O)/C=C/c4nccs4)c3)c12
InChIInChI=1S/C21H17N5O3S/c1-2-29-21(28)15-11-23-20-18(15)19(24-12-25-20)13-4-3-5-14(10-13)26-16(27)6-7-17-22-8-9-30-17/h3-12H,2H2,1H3,(H,26,27)(H,23,24,25)/b7-6+
InChIKeyFELQOQOKAKBNNM-VOTSOKGWSA-N
MW419.47 g/mol
LogP3.91
Rot. Bonds6

About ethyl 4-[3-[[(E)-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[3-[[(E)-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 91928602) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is ethyl 4-[3-[[(E)-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[[(E)-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID91928602
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC Nameethyl 4-[3-[[(E)-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3cccc(NC(=O)/C=C/c4nccs4)c3)c12
InChIInChI=1S/C21H17N5O3S/c1-2-29-21(28)15-11-23-20-18(15)19(24-12-25-20)13-4-3-5-14(10-13)26-16(27)6-7-17-22-8-9-30-17/h3-12H,2H2,1H3,(H,26,27)(H,23,24,25)/b7-6+
InChIKeyFELQOQOKAKBNNM-VOTSOKGWSA-N
XLogP3.91
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[(E)-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-[[(E)-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 91928602) is ethyl 4-[3-[[(E)-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-[[(E)-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-[[(E)-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c[nH]c2ncnc(-c3cccc(NC(=O)/C=C/c4nccs4)c3)c12.
What is the InChIKey of ethyl 4-[3-[[(E)-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is FELQOQOKAKBNNM-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H17N5O3S/c1-2-29-21(28)15-11-23-20-18(15)19(24-12-25-20)13-4-3-5-14(10-13)26-16(27)6-7-17-22-8-9-30-17/h3-12H,2H2,1H3,(H,26,27)(H,23,24,25)/b7-6+.
What are the key properties of ethyl 4-[3-[[(E)-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[3-[[(E)-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 419.47 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[(E)-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 91928602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).