1-[2-[2-[3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid

C25H16N4O5S2 — CID 71265275

IUPAC1-[2-[2-[3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1c(C#Cc2nc3nc(C4(C(=O)O)CC4)sc3s2)oc2ncccc12)OCc1ccccc1
InChIInChI=1S/C25H16N4O5S2/c30-23(31)25(10-11-25)22-29-19-21(36-22)35-17(27-19)9-8-16-18(15-7-4-12-26-20(15)34-16)28-24(32)33-13-14-5-2-1-3-6-14/h1-7,12H,10-11,13H2,(H,28,32)(H,30,31)
InChIKeyMLCXXKSSEKMSJA-UHFFFAOYSA-N
MW516.56 g/mol
LogP5.16
Rot. Bonds5

About 1-[2-[2-[3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265275) has the molecular formula C25H16N4O5S2 and a molecular weight of 516.56 g/mol. Its IUPAC name is 1-[2-[2-[3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID71265275
Molecular FormulaC25H16N4O5S2
Molecular Weight516.56 g/mol
Exact Mass516.06
IUPAC Name1-[2-[2-[3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1c(C#Cc2nc3nc(C4(C(=O)O)CC4)sc3s2)oc2ncccc12)OCc1ccccc1
InChIInChI=1S/C25H16N4O5S2/c30-23(31)25(10-11-25)22-29-19-21(36-22)35-17(27-19)9-8-16-18(15-7-4-12-26-20(15)34-16)28-24(32)33-13-14-5-2-1-3-6-14/h1-7,12H,10-11,13H2,(H,28,32)(H,30,31)
InChIKeyMLCXXKSSEKMSJA-UHFFFAOYSA-N
XLogP5.16
TPSA127.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-[3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid (CID 71265275) is 1-[2-[2-[3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-[3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid is O=C(Nc1c(C#Cc2nc3nc(C4(C(=O)O)CC4)sc3s2)oc2ncccc12)OCc1ccccc1.
What is the InChIKey of 1-[2-[2-[3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is MLCXXKSSEKMSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O5S2/c30-23(31)25(10-11-25)22-29-19-21(36-22)35-17(27-19)9-8-16-18(15-7-4-12-26-20(15)34-16)28-24(32)33-13-14-5-2-1-3-6-14/h1-7,12H,10-11,13H2,(H,28,32)(H,30,31).
What are the key properties of 1-[2-[2-[3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2-[3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 516.56 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-(phenylmethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]ethynyl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).