tert-butyl N-[(2E,4E)-4-[(3-amino-5-ethyl-2-pyridinyl)sulfanylmethyl]hepta-2,4,6-trien-2-yl]carbamate

C20H29N3O2S — CID 135218573

IUPACtert-butyl N-[(2E,4E)-4-[(3-amino-5-ethyl-2-pyridinyl)sulfanylmethyl]hepta-2,4,6-trien-2-yl]carbamate
SMILESC=C/C=C(\C=C(/C)NC(=O)OC(C)(C)C)CSc1ncc(CC)cc1N
InChIInChI=1S/C20H29N3O2S/c1-7-9-16(10-14(3)23-19(24)25-20(4,5)6)13-26-18-17(21)11-15(8-2)12-22-18/h7,9-12H,1,8,13,21H2,2-6H3,(H,23,24)/b14-10+,16-9+
InChIKeyLQMQVPVPFHJJCZ-KWHSPZGRSA-N
MW375.54 g/mol
LogP4.86
Rot. Bonds7

About tert-butyl N-[(2E,4E)-4-[(3-amino-5-ethyl-2-pyridinyl)sulfanylmethyl]hepta-2,4,6-trien-2-yl]carbamate

tert-butyl N-[(2E,4E)-4-[(3-amino-5-ethyl-2-pyridinyl)sulfanylmethyl]hepta-2,4,6-trien-2-yl]carbamate (PubChem CID 135218573) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is tert-butyl N-[(2E,4E)-4-[(3-amino-5-ethyl-2-pyridinyl)sulfanylmethyl]hepta-2,4,6-trien-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2E,4E)-4-[(3-amino-5-ethyl-2-pyridinyl)sulfanylmethyl]hepta-2,4,6-trien-2-yl]carbamate
PubChem CID135218573
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Nametert-butyl N-[(2E,4E)-4-[(3-amino-5-ethyl-2-pyridinyl)sulfanylmethyl]hepta-2,4,6-trien-2-yl]carbamate
SMILESC=C/C=C(\C=C(/C)NC(=O)OC(C)(C)C)CSc1ncc(CC)cc1N
InChIInChI=1S/C20H29N3O2S/c1-7-9-16(10-14(3)23-19(24)25-20(4,5)6)13-26-18-17(21)11-15(8-2)12-22-18/h7,9-12H,1,8,13,21H2,2-6H3,(H,23,24)/b14-10+,16-9+
InChIKeyLQMQVPVPFHJJCZ-KWHSPZGRSA-N
XLogP4.86
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate
CID 101448567
tert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate
CID 154986813
ethyl 2-[[5-ethenyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]prop-2-enoate
CID 54443463
tert-butyl N-(4-methylpenta-1,3-dien-2-yl)carbamate
CID 90352815
ethyl 5-ethenyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 166869398
tert-butyl N-[3-(5-amino-4-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 169467144
tert-butyl N-(6-amino-2-ethylsulfanylpyrimidin-4-yl)carbamate
CID 101332601
tert-butyl N-[(6-tert-butylsulfanyl-3-pyridinyl)methyl]carbamate
CID 102546900
tert-butyl N-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamate;ethane
CID 177159912
tert-butyl N-(3-amino-5-bromo-2-pyridinyl)carbamate
CID 66820532
ethyl 6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 58563500
5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 116686660

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2E,4E)-4-[(3-amino-5-ethyl-2-pyridinyl)sulfanylmethyl]hepta-2,4,6-trien-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2E,4E)-4-[(3-amino-5-ethyl-2-pyridinyl)sulfanylmethyl]hepta-2,4,6-trien-2-yl]carbamate (CID 135218573) is tert-butyl N-[(2E,4E)-4-[(3-amino-5-ethyl-2-pyridinyl)sulfanylmethyl]hepta-2,4,6-trien-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2E,4E)-4-[(3-amino-5-ethyl-2-pyridinyl)sulfanylmethyl]hepta-2,4,6-trien-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2E,4E)-4-[(3-amino-5-ethyl-2-pyridinyl)sulfanylmethyl]hepta-2,4,6-trien-2-yl]carbamate is C=C/C=C(\C=C(/C)NC(=O)OC(C)(C)C)CSc1ncc(CC)cc1N.
What is the InChIKey of tert-butyl N-[(2E,4E)-4-[(3-amino-5-ethyl-2-pyridinyl)sulfanylmethyl]hepta-2,4,6-trien-2-yl]carbamate?
The InChIKey is LQMQVPVPFHJJCZ-KWHSPZGRSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-7-9-16(10-14(3)23-19(24)25-20(4,5)6)13-26-18-17(21)11-15(8-2)12-22-18/h7,9-12H,1,8,13,21H2,2-6H3,(H,23,24)/b14-10+,16-9+.
What are the key properties of tert-butyl N-[(2E,4E)-4-[(3-amino-5-ethyl-2-pyridinyl)sulfanylmethyl]hepta-2,4,6-trien-2-yl]carbamate?
tert-butyl N-[(2E,4E)-4-[(3-amino-5-ethyl-2-pyridinyl)sulfanylmethyl]hepta-2,4,6-trien-2-yl]carbamate has a molecular weight of 375.54 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2E,4E)-4-[(3-amino-5-ethyl-2-pyridinyl)sulfanylmethyl]hepta-2,4,6-trien-2-yl]carbamate is sourced from PubChem (CID 135218573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).