N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide

C24H31ClN2O3S — CID 93166696

IUPACN-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
SMILESCCC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)c(C)c1)C(C)(C)C
InChIInChI=1S/C24H31ClN2O3S/c1-6-22(28)27(24(3,4)5)14-23(29)26-11-9-21-18(10-12-31-21)20(26)15-30-17-7-8-19(25)16(2)13-17/h7-8,10,12-13,20H,6,9,11,14-15H2,1-5H3/t20-/m1/s1
InChIKeyWBWLOUSCAJADMA-HXUWFJFHSA-N
MW463.04 g/mol
LogP5.25
Rot. Bonds6

About N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide

N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide (PubChem CID 93166696) has the molecular formula C24H31ClN2O3S and a molecular weight of 463.04 g/mol. Its IUPAC name is N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide.

Molecular Properties

Compound NameN-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
PubChem CID93166696
Molecular FormulaC24H31ClN2O3S
Molecular Weight463.04 g/mol
Exact Mass462.17
IUPAC NameN-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
SMILESCCC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)c(C)c1)C(C)(C)C
InChIInChI=1S/C24H31ClN2O3S/c1-6-22(28)27(24(3,4)5)14-23(29)26-11-9-21-18(10-12-31-21)20(26)15-30-17-7-8-19(25)16(2)13-17/h7-8,10,12-13,20H,6,9,11,14-15H2,1-5H3/t20-/m1/s1
InChIKeyWBWLOUSCAJADMA-HXUWFJFHSA-N
XLogP5.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.04
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide with MolForge

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Related Compounds

N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]propanamide
CID 93166724
N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylpropanamide
CID 46010251
N-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]propanamide
CID 93166722
N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide
CID 93166689
N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylcyclopropanecarboxamide
CID 93166674
N-butan-2-yl-N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide
CID 46010137
N-tert-butyl-N-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 98422472
1-[(2S)-butan-2-yl]-1-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea
CID 93166950
1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea
CID 93166949
3-tert-butyl-1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea
CID 93166974
N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(cyclopropylmethyl)cyclopropanecarboxamide
CID 46010226
3-tert-butyl-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea
CID 46010320

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide?
The IUPAC name of N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide (CID 93166696) is N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide.
What is the SMILES notation for N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide?
The canonical SMILES for N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide is CCC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)c(C)c1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide?
The InChIKey is WBWLOUSCAJADMA-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H31ClN2O3S/c1-6-22(28)27(24(3,4)5)14-23(29)26-11-9-21-18(10-12-31-21)20(26)15-30-17-7-8-19(25)16(2)13-17/h7-8,10,12-13,20H,6,9,11,14-15H2,1-5H3/t20-/m1/s1.
What are the key properties of N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide?
N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide has a molecular weight of 463.04 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide is sourced from PubChem (CID 93166696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).