tert-butyl N-[[9-ethyl-7-[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]carbazol-3-yl]methyl]-N-methylcarbamate

C29H32N2O3S — CID 168959953

IUPACtert-butyl N-[[9-ethyl-7-[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]carbazol-3-yl]methyl]-N-methylcarbamate
SMILESCCn1c2ccc(CN(C)C(=O)OC(C)(C)C)cc2c2ccc(-c3cc(C#CCCO)cs3)cc21
InChIInChI=1S/C29H32N2O3S/c1-6-31-25-13-10-20(18-30(5)28(33)34-29(2,3)4)15-24(25)23-12-11-22(17-26(23)31)27-16-21(19-35-27)9-7-8-14-32/h10-13,15-17,19,32H,6,8,14,18H2,1-5H3
InChIKeyACTUFRNPMCTNDB-UHFFFAOYSA-N
MW488.65 g/mol
LogP6.64
Rot. Bonds5

About tert-butyl N-[[9-ethyl-7-[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]carbazol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[9-ethyl-7-[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]carbazol-3-yl]methyl]-N-methylcarbamate (PubChem CID 168959953) has the molecular formula C29H32N2O3S and a molecular weight of 488.65 g/mol. Its IUPAC name is tert-butyl N-[[9-ethyl-7-[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]carbazol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[9-ethyl-7-[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]carbazol-3-yl]methyl]-N-methylcarbamate
PubChem CID168959953
Molecular FormulaC29H32N2O3S
Molecular Weight488.65 g/mol
Exact Mass488.21
IUPAC Nametert-butyl N-[[9-ethyl-7-[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]carbazol-3-yl]methyl]-N-methylcarbamate
SMILESCCn1c2ccc(CN(C)C(=O)OC(C)(C)C)cc2c2ccc(-c3cc(C#CCCO)cs3)cc21
InChIInChI=1S/C29H32N2O3S/c1-6-31-25-13-10-20(18-30(5)28(33)34-29(2,3)4)15-24(25)23-12-11-22(17-26(23)31)27-16-21(19-35-27)9-7-8-14-32/h10-13,15-17,19,32H,6,8,14,18H2,1-5H3
InChIKeyACTUFRNPMCTNDB-UHFFFAOYSA-N
XLogP6.64
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[9-ethyl-7-[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]carbazol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[9-ethyl-7-[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]carbazol-3-yl]methyl]-N-methylcarbamate (CID 168959953) is tert-butyl N-[[9-ethyl-7-[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]carbazol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[9-ethyl-7-[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]carbazol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[9-ethyl-7-[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]carbazol-3-yl]methyl]-N-methylcarbamate is CCn1c2ccc(CN(C)C(=O)OC(C)(C)C)cc2c2ccc(-c3cc(C#CCCO)cs3)cc21.
What is the InChIKey of tert-butyl N-[[9-ethyl-7-[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]carbazol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is ACTUFRNPMCTNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3S/c1-6-31-25-13-10-20(18-30(5)28(33)34-29(2,3)4)15-24(25)23-12-11-22(17-26(23)31)27-16-21(19-35-27)9-7-8-14-32/h10-13,15-17,19,32H,6,8,14,18H2,1-5H3.
What are the key properties of tert-butyl N-[[9-ethyl-7-[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]carbazol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[9-ethyl-7-[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]carbazol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 488.65 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[9-ethyl-7-[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]carbazol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 168959953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).