[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-dimethoxycyclobutane-1-carboxylate

C24H27N3O5S — CID 167701567

IUPAC[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-dimethoxycyclobutane-1-carboxylate
SMILESCOC1(OC)CC(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3cc4ccncc4s3)cc2)C1
InChIInChI=1S/C24H27N3O5S/c1-30-24(31-2)10-18(11-24)23(29)32-14-15-3-5-16(6-4-15)19(12-25)22(28)27-21-9-17-7-8-26-13-20(17)33-21/h3-9,13,18-19H,10-12,14,25H2,1-2H3,(H,27,28)/t19-/m1/s1
InChIKeyYLURBMHQERIMHY-LJQANCHMSA-N
MW469.56 g/mol
LogP3.42
Rot. Bonds9

About [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-dimethoxycyclobutane-1-carboxylate

[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-dimethoxycyclobutane-1-carboxylate (PubChem CID 167701567) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-dimethoxycyclobutane-1-carboxylate.

Molecular Properties

Compound Name[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-dimethoxycyclobutane-1-carboxylate
PubChem CID167701567
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-dimethoxycyclobutane-1-carboxylate
SMILESCOC1(OC)CC(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3cc4ccncc4s3)cc2)C1
InChIInChI=1S/C24H27N3O5S/c1-30-24(31-2)10-18(11-24)23(29)32-14-15-3-5-16(6-4-15)19(12-25)22(28)27-21-9-17-7-8-26-13-20(17)33-21/h3-9,13,18-19H,10-12,14,25H2,1-2H3,(H,27,28)/t19-/m1/s1
InChIKeyYLURBMHQERIMHY-LJQANCHMSA-N
XLogP3.42
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-dimethoxycyclobutane-1-carboxylate?
The IUPAC name of [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-dimethoxycyclobutane-1-carboxylate (CID 167701567) is [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-dimethoxycyclobutane-1-carboxylate.
What is the SMILES notation for [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-dimethoxycyclobutane-1-carboxylate?
The canonical SMILES for [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-dimethoxycyclobutane-1-carboxylate is COC1(OC)CC(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3cc4ccncc4s3)cc2)C1.
What is the InChIKey of [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-dimethoxycyclobutane-1-carboxylate?
The InChIKey is YLURBMHQERIMHY-LJQANCHMSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-30-24(31-2)10-18(11-24)23(29)32-14-15-3-5-16(6-4-15)19(12-25)22(28)27-21-9-17-7-8-26-13-20(17)33-21/h3-9,13,18-19H,10-12,14,25H2,1-2H3,(H,27,28)/t19-/m1/s1.
What are the key properties of [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-dimethoxycyclobutane-1-carboxylate?
[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-dimethoxycyclobutane-1-carboxylate has a molecular weight of 469.56 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-dimethoxycyclobutane-1-carboxylate is sourced from PubChem (CID 167701567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).