2-hydroxyethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate

C24H21N3O5S — CID 51001707

IUPAC2-hydroxyethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
SMILESCc1ccsc1C(=O)Nc1cccc(Oc2ccnc(-c3cc(C(=O)OCCO)c[nH]3)c2)c1
InChIInChI=1S/C24H21N3O5S/c1-15-6-10-33-22(15)23(29)27-17-3-2-4-18(12-17)32-19-5-7-25-21(13-19)20-11-16(14-26-20)24(30)31-9-8-28/h2-7,10-14,26,28H,8-9H2,1H3,(H,27,29)
InChIKeyUQBDOYHNSMFRPN-UHFFFAOYSA-N
MW463.52 g/mol
LogP4.64
Rot. Bonds8

About 2-hydroxyethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate

2-hydroxyethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate (PubChem CID 51001707) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-hydroxyethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
PubChem CID51001707
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name2-hydroxyethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
SMILESCc1ccsc1C(=O)Nc1cccc(Oc2ccnc(-c3cc(C(=O)OCCO)c[nH]3)c2)c1
InChIInChI=1S/C24H21N3O5S/c1-15-6-10-33-22(15)23(29)27-17-3-2-4-18(12-17)32-19-5-7-25-21(13-19)20-11-16(14-26-20)24(30)31-9-8-28/h2-7,10-14,26,28H,8-9H2,1H3,(H,27,29)
InChIKeyUQBDOYHNSMFRPN-UHFFFAOYSA-N
XLogP4.64
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-hydroxyethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate (CID 51001707) is 2-hydroxyethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-hydroxyethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate is Cc1ccsc1C(=O)Nc1cccc(Oc2ccnc(-c3cc(C(=O)OCCO)c[nH]3)c2)c1.
What is the InChIKey of 2-hydroxyethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
The InChIKey is UQBDOYHNSMFRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-15-6-10-33-22(15)23(29)27-17-3-2-4-18(12-17)32-19-5-7-25-21(13-19)20-11-16(14-26-20)24(30)31-9-8-28/h2-7,10-14,26,28H,8-9H2,1H3,(H,27,29).
What are the key properties of 2-hydroxyethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
2-hydroxyethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate has a molecular weight of 463.52 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 51001707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).