ethyl 4-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]butanoate

C24H25ClN4O3S — CID 67284947

IUPACethyl 4-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]butanoate
SMILESCCOC(=O)CCCn1ccc2c(-c3nnc(-c4ccc(OC(C)C)c(Cl)c4)s3)ccnc21
InChIInChI=1S/C24H25ClN4O3S/c1-4-31-21(30)6-5-12-29-13-10-17-18(9-11-26-22(17)29)24-28-27-23(33-24)16-7-8-20(19(25)14-16)32-15(2)3/h7-11,13-15H,4-6,12H2,1-3H3
InChIKeyGIJIACFFFFMNBT-UHFFFAOYSA-N
MW485.01 g/mol
LogP6.01
Rot. Bonds9

About ethyl 4-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]butanoate

ethyl 4-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]butanoate (PubChem CID 67284947) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is ethyl 4-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]butanoate
PubChem CID67284947
Molecular FormulaC24H25ClN4O3S
Molecular Weight485.01 g/mol
Exact Mass484.13
IUPAC Nameethyl 4-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]butanoate
SMILESCCOC(=O)CCCn1ccc2c(-c3nnc(-c4ccc(OC(C)C)c(Cl)c4)s3)ccnc21
InChIInChI=1S/C24H25ClN4O3S/c1-4-31-21(30)6-5-12-29-13-10-17-18(9-11-26-22(17)29)24-28-27-23(33-24)16-7-8-20(19(25)14-16)32-15(2)3/h7-11,13-15H,4-6,12H2,1-3H3
InChIKeyGIJIACFFFFMNBT-UHFFFAOYSA-N
XLogP6.01
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.01
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]butanoate (CID 67284947) is ethyl 4-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]butanoate is CCOC(=O)CCCn1ccc2c(-c3nnc(-c4ccc(OC(C)C)c(Cl)c4)s3)ccnc21.
What is the InChIKey of ethyl 4-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]butanoate?
The InChIKey is GIJIACFFFFMNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3S/c1-4-31-21(30)6-5-12-29-13-10-17-18(9-11-26-22(17)29)24-28-27-23(33-24)16-7-8-20(19(25)14-16)32-15(2)3/h7-11,13-15H,4-6,12H2,1-3H3.
What are the key properties of ethyl 4-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]butanoate?
ethyl 4-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]butanoate has a molecular weight of 485.01 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]butanoate is sourced from PubChem (CID 67284947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).