tert-butyl N-[[5-(4-chloro-3-pyridinyl)thiophen-2-yl]methyl]carbamate;bis([5-(4-chloro-3-pyridinyl)thiophen-2-yl]methanamine);dichloromethane;ethoxyethane;hydrochloride

C40H48Cl6N6O3S3 — CID 159921352

IUPACtert-butyl N-[[5-(4-chloro-3-pyridinyl)thiophen-2-yl]methyl]carbamate;bis([5-(4-chloro-3-pyridinyl)thiophen-2-yl]methanamine);dichloromethane;ethoxyethane;hydrochloride
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2cnccc2Cl)s1.CCOCC.Cl.ClCCl.NCc1ccc(-c2cnccc2Cl)s1.NCc1ccc(-c2cnccc2Cl)s1
InChIInChI=1S/C15H17ClN2O2S.2C10H9ClN2S.C4H10O.CH2Cl2.ClH/c1-15(2,3)20-14(19)18-8-10-4-5-13(21-10)11-9-17-7-6-12(11)16;2*11-9-3-4-13-6-8(9)10-2-1-7(5-12)14-10;1-3-5-4-2;2-1-3;/h4-7,9H,8H2,1-3H3,(H,18,19);2*1-4,6H,5,12H2;3-4H2,1-2H3;1H2;1H
InChIKeyOCHKDTDGIXFMHZ-UHFFFAOYSA-N
MW969.78 g/mol
LogP13.22
Rot. Bonds9

About tert-butyl N-[[5-(4-chloro-3-pyridinyl)thiophen-2-yl]methyl]carbamate;bis([5-(4-chloro-3-pyridinyl)thiophen-2-yl]methanamine);dichloromethane;ethoxyethane;hydrochloride

tert-butyl N-[[5-(4-chloro-3-pyridinyl)thiophen-2-yl]methyl]carbamate;bis([5-(4-chloro-3-pyridinyl)thiophen-2-yl]methanamine);dichloromethane;ethoxyethane;hydrochloride (PubChem CID 159921352) has the molecular formula C40H48Cl6N6O3S3 and a molecular weight of 969.78 g/mol. Its IUPAC name is tert-butyl N-[[5-(4-chloro-3-pyridinyl)thiophen-2-yl]methyl]carbamate;bis([5-(4-chloro-3-pyridinyl)thiophen-2-yl]methanamine);dichloromethane;ethoxyethane;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[[5-(4-chloro-3-pyridinyl)thiophen-2-yl]methyl]carbamate;bis([5-(4-chloro-3-pyridinyl)thiophen-2-yl]methanamine);dichloromethane;ethoxyethane;hydrochloride
PubChem CID159921352
Molecular FormulaC40H48Cl6N6O3S3
Molecular Weight969.78 g/mol
Exact Mass966.11
IUPAC Nametert-butyl N-[[5-(4-chloro-3-pyridinyl)thiophen-2-yl]methyl]carbamate;bis([5-(4-chloro-3-pyridinyl)thiophen-2-yl]methanamine);dichloromethane;ethoxyethane;hydrochloride
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2cnccc2Cl)s1.CCOCC.Cl.ClCCl.NCc1ccc(-c2cnccc2Cl)s1.NCc1ccc(-c2cnccc2Cl)s1
InChIInChI=1S/C15H17ClN2O2S.2C10H9ClN2S.C4H10O.CH2Cl2.ClH/c1-15(2,3)20-14(19)18-8-10-4-5-13(21-10)11-9-17-7-6-12(11)16;2*11-9-3-4-13-6-8(9)10-2-1-7(5-12)14-10;1-3-5-4-2;2-1-3;/h4-7,9H,8H2,1-3H3,(H,18,19);2*1-4,6H,5,12H2;3-4H2,1-2H3;1H2;1H
InChIKeyOCHKDTDGIXFMHZ-UHFFFAOYSA-N
XLogP13.22
TPSA138.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.78
LogP ≤ 513.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[5-(4-chloro-3-pyridinyl)thiophen-2-yl]methyl]carbamate;bis([5-(4-chloro-3-pyridinyl)thiophen-2-yl]methanamine);dichloromethane;ethoxyethane;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[5-(aminomethyl)thiophen-2-yl]methyl]carbamate
CID 59708483
tert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate
CID 141078611
tert-butyl N-[[5-(5-ethyl-6-methoxy-2-methyl-3-pyridinyl)thiophen-2-yl]methyl]carbamate
CID 67492643
tert-butyl N-(pyrazin-2-ylmethyl)carbamate
CID 66970536
tert-butyl N-[(6-chloropyrazin-2-yl)methyl]carbamate
CID 77231610
tert-butyl N-[[2-(5-ethyl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]methyl]carbamate
CID 158874937
tert-butyl N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]carbamate
CID 133059461
tert-butyl N-[4-(3-chloro-4-pyridinyl)but-3-enyl]carbamate
CID 170489916
tert-butyl N-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]carbamate
CID 139228466
tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate
CID 151326575
tert-butyl N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]carbamate
CID 168951135
tert-butyl N-[[5-chloro-4-(difluoromethoxy)-2-pyridinyl]methyl]carbamate
CID 137346829

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(4-chloro-3-pyridinyl)thiophen-2-yl]methyl]carbamate;bis([5-(4-chloro-3-pyridinyl)thiophen-2-yl]methanamine);dichloromethane;ethoxyethane;hydrochloride?
The IUPAC name of tert-butyl N-[[5-(4-chloro-3-pyridinyl)thiophen-2-yl]methyl]carbamate;bis([5-(4-chloro-3-pyridinyl)thiophen-2-yl]methanamine);dichloromethane;ethoxyethane;hydrochloride (CID 159921352) is tert-butyl N-[[5-(4-chloro-3-pyridinyl)thiophen-2-yl]methyl]carbamate;bis([5-(4-chloro-3-pyridinyl)thiophen-2-yl]methanamine);dichloromethane;ethoxyethane;hydrochloride.
What is the SMILES notation for tert-butyl N-[[5-(4-chloro-3-pyridinyl)thiophen-2-yl]methyl]carbamate;bis([5-(4-chloro-3-pyridinyl)thiophen-2-yl]methanamine);dichloromethane;ethoxyethane;hydrochloride?
The canonical SMILES for tert-butyl N-[[5-(4-chloro-3-pyridinyl)thiophen-2-yl]methyl]carbamate;bis([5-(4-chloro-3-pyridinyl)thiophen-2-yl]methanamine);dichloromethane;ethoxyethane;hydrochloride is CC(C)(C)OC(=O)NCc1ccc(-c2cnccc2Cl)s1.CCOCC.Cl.ClCCl.NCc1ccc(-c2cnccc2Cl)s1.NCc1ccc(-c2cnccc2Cl)s1.
What is the InChIKey of tert-butyl N-[[5-(4-chloro-3-pyridinyl)thiophen-2-yl]methyl]carbamate;bis([5-(4-chloro-3-pyridinyl)thiophen-2-yl]methanamine);dichloromethane;ethoxyethane;hydrochloride?
The InChIKey is OCHKDTDGIXFMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S.2C10H9ClN2S.C4H10O.CH2Cl2.ClH/c1-15(2,3)20-14(19)18-8-10-4-5-13(21-10)11-9-17-7-6-12(11)16;2*11-9-3-4-13-6-8(9)10-2-1-7(5-12)14-10;1-3-5-4-2;2-1-3;/h4-7,9H,8H2,1-3H3,(H,18,19);2*1-4,6H,5,12H2;3-4H2,1-2H3;1H2;1H.
What are the key properties of tert-butyl N-[[5-(4-chloro-3-pyridinyl)thiophen-2-yl]methyl]carbamate;bis([5-(4-chloro-3-pyridinyl)thiophen-2-yl]methanamine);dichloromethane;ethoxyethane;hydrochloride?
tert-butyl N-[[5-(4-chloro-3-pyridinyl)thiophen-2-yl]methyl]carbamate;bis([5-(4-chloro-3-pyridinyl)thiophen-2-yl]methanamine);dichloromethane;ethoxyethane;hydrochloride has a molecular weight of 969.78 g/mol, XLogP of 13.22, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(4-chloro-3-pyridinyl)thiophen-2-yl]methyl]carbamate;bis([5-(4-chloro-3-pyridinyl)thiophen-2-yl]methanamine);dichloromethane;ethoxyethane;hydrochloride is sourced from PubChem (CID 159921352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).