tert-butyl-[1-[5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoyl]-6-ethoxy-2-pyridinyl]cyclohexyl]carbamic acid

C23H33N3O6S — CID 175883496

IUPACtert-butyl-[1-[5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoyl]-6-ethoxy-2-pyridinyl]cyclohexyl]carbamic acid
SMILESCCOc1nc(C2(N(C(=O)O)C(C)(C)C)CCCCC2)ccc1C(=O)N[C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C23H33N3O6S/c1-5-32-20-17(19(27)24-16-11-14-33(30,31)15-16)9-10-18(25-20)23(12-7-6-8-13-23)26(21(28)29)22(2,3)4/h9-11,14,16H,5-8,12-13,15H2,1-4H3,(H,24,27)(H,28,29)/t16-/m1/s1
InChIKeyOJFHFFYQFCBAOF-MRXNPFEDSA-N
MW479.60 g/mol
LogP3.46
Rot. Bonds6

About tert-butyl-[1-[5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoyl]-6-ethoxy-2-pyridinyl]cyclohexyl]carbamic acid

tert-butyl-[1-[5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoyl]-6-ethoxy-2-pyridinyl]cyclohexyl]carbamic acid (PubChem CID 175883496) has the molecular formula C23H33N3O6S and a molecular weight of 479.60 g/mol. Its IUPAC name is tert-butyl-[1-[5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoyl]-6-ethoxy-2-pyridinyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoyl]-6-ethoxy-2-pyridinyl]cyclohexyl]carbamic acid
PubChem CID175883496
Molecular FormulaC23H33N3O6S
Molecular Weight479.60 g/mol
Exact Mass479.21
IUPAC Nametert-butyl-[1-[5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoyl]-6-ethoxy-2-pyridinyl]cyclohexyl]carbamic acid
SMILESCCOc1nc(C2(N(C(=O)O)C(C)(C)C)CCCCC2)ccc1C(=O)N[C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C23H33N3O6S/c1-5-32-20-17(19(27)24-16-11-14-33(30,31)15-16)9-10-18(25-20)23(12-7-6-8-13-23)26(21(28)29)22(2,3)4/h9-11,14,16H,5-8,12-13,15H2,1-4H3,(H,24,27)(H,28,29)/t16-/m1/s1
InChIKeyOJFHFFYQFCBAOF-MRXNPFEDSA-N
XLogP3.46
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoyl]-6-ethoxy-2-pyridinyl]cyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[1-[5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoyl]-6-ethoxy-2-pyridinyl]cyclohexyl]carbamic acid (CID 175883496) is tert-butyl-[1-[5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoyl]-6-ethoxy-2-pyridinyl]cyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoyl]-6-ethoxy-2-pyridinyl]cyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoyl]-6-ethoxy-2-pyridinyl]cyclohexyl]carbamic acid is CCOc1nc(C2(N(C(=O)O)C(C)(C)C)CCCCC2)ccc1C(=O)N[C@@H]1C=CS(=O)(=O)C1.
What is the InChIKey of tert-butyl-[1-[5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoyl]-6-ethoxy-2-pyridinyl]cyclohexyl]carbamic acid?
The InChIKey is OJFHFFYQFCBAOF-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H33N3O6S/c1-5-32-20-17(19(27)24-16-11-14-33(30,31)15-16)9-10-18(25-20)23(12-7-6-8-13-23)26(21(28)29)22(2,3)4/h9-11,14,16H,5-8,12-13,15H2,1-4H3,(H,24,27)(H,28,29)/t16-/m1/s1.
What are the key properties of tert-butyl-[1-[5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoyl]-6-ethoxy-2-pyridinyl]cyclohexyl]carbamic acid?
tert-butyl-[1-[5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoyl]-6-ethoxy-2-pyridinyl]cyclohexyl]carbamic acid has a molecular weight of 479.60 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoyl]-6-ethoxy-2-pyridinyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 175883496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).