[(3S)-2-[4-(hydroxymethyl)phenyl]-4,4-dimethyl-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)pentan-3-yl] carbamate

C22H25N3O4S — CID 162390439

IUPAC[(3S)-2-[4-(hydroxymethyl)phenyl]-4,4-dimethyl-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)pentan-3-yl] carbamate
SMILESCC(C)(C)[C@@H](OC(N)=O)C(C(=O)Nc1cc2ccncc2s1)c1ccc(CO)cc1
InChIInChI=1S/C22H25N3O4S/c1-22(2,3)19(29-21(23)28)18(14-6-4-13(12-26)5-7-14)20(27)25-17-10-15-8-9-24-11-16(15)30-17/h4-11,18-19,26H,12H2,1-3H3,(H2,23,28)(H,25,27)/t18?,19-/m0/s1
InChIKeyNQTQZUFYUJDNJA-GGYWPGCISA-N
MW427.53 g/mol
LogP4.02
Rot. Bonds6

About [(3S)-2-[4-(hydroxymethyl)phenyl]-4,4-dimethyl-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)pentan-3-yl] carbamate

[(3S)-2-[4-(hydroxymethyl)phenyl]-4,4-dimethyl-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)pentan-3-yl] carbamate (PubChem CID 162390439) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is [(3S)-2-[4-(hydroxymethyl)phenyl]-4,4-dimethyl-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)pentan-3-yl] carbamate.

Molecular Properties

Compound Name[(3S)-2-[4-(hydroxymethyl)phenyl]-4,4-dimethyl-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)pentan-3-yl] carbamate
PubChem CID162390439
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name[(3S)-2-[4-(hydroxymethyl)phenyl]-4,4-dimethyl-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)pentan-3-yl] carbamate
SMILESCC(C)(C)[C@@H](OC(N)=O)C(C(=O)Nc1cc2ccncc2s1)c1ccc(CO)cc1
InChIInChI=1S/C22H25N3O4S/c1-22(2,3)19(29-21(23)28)18(14-6-4-13(12-26)5-7-14)20(27)25-17-10-15-8-9-24-11-16(15)30-17/h4-11,18-19,26H,12H2,1-3H3,(H2,23,28)(H,25,27)/t18?,19-/m0/s1
InChIKeyNQTQZUFYUJDNJA-GGYWPGCISA-N
XLogP4.02
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-2-[4-(hydroxymethyl)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl] carbamate
CID 175129560
[2-methyl-6-oxo-5-(4-prop-2-enylphenyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexan-2-yl] carbamate
CID 162346516
[4-[(2S)-3-(dimethylamino)-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-ethyl-2-methylbutanoate
CID 167622184
[4-[3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl nitrate
CID 166791622
3-amino-2-phenyl-N-thieno[2,3-c]pyridin-2-ylpropanamide
CID 175026342
[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
[4-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-[1-(nitrooxymethyl)cyclopropyl]acetate
CID 166005047
3-amino-2-phenyl-N-thieno[2,3-c]pyridin-2-ylpropanamide;nitric acid
CID 175026341
[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl (3S)-3-nitrooxycyclobutene-1-carboxylate
CID 166791646
[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 5-nitrooxypentanoate
CID 162346490
3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]-2-[1-(nitrooxymethyl)cyclopropyl]propanoic acid
CID 175022807
[4-[(2S)-3-amino-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 6-nitrooxyhexanoate
CID 166005062

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-[4-(hydroxymethyl)phenyl]-4,4-dimethyl-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)pentan-3-yl] carbamate?
The IUPAC name of [(3S)-2-[4-(hydroxymethyl)phenyl]-4,4-dimethyl-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)pentan-3-yl] carbamate (CID 162390439) is [(3S)-2-[4-(hydroxymethyl)phenyl]-4,4-dimethyl-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)pentan-3-yl] carbamate.
What is the SMILES notation for [(3S)-2-[4-(hydroxymethyl)phenyl]-4,4-dimethyl-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)pentan-3-yl] carbamate?
The canonical SMILES for [(3S)-2-[4-(hydroxymethyl)phenyl]-4,4-dimethyl-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)pentan-3-yl] carbamate is CC(C)(C)[C@@H](OC(N)=O)C(C(=O)Nc1cc2ccncc2s1)c1ccc(CO)cc1.
What is the InChIKey of [(3S)-2-[4-(hydroxymethyl)phenyl]-4,4-dimethyl-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)pentan-3-yl] carbamate?
The InChIKey is NQTQZUFYUJDNJA-GGYWPGCISA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-22(2,3)19(29-21(23)28)18(14-6-4-13(12-26)5-7-14)20(27)25-17-10-15-8-9-24-11-16(15)30-17/h4-11,18-19,26H,12H2,1-3H3,(H2,23,28)(H,25,27)/t18?,19-/m0/s1.
What are the key properties of [(3S)-2-[4-(hydroxymethyl)phenyl]-4,4-dimethyl-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)pentan-3-yl] carbamate?
[(3S)-2-[4-(hydroxymethyl)phenyl]-4,4-dimethyl-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)pentan-3-yl] carbamate has a molecular weight of 427.53 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-[4-(hydroxymethyl)phenyl]-4,4-dimethyl-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)pentan-3-yl] carbamate is sourced from PubChem (CID 162390439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).