2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C29H38N4O3S2 — CID 99736478

IUPAC2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC[C@H](Sc1nc2sc(C(=O)N(C)C)c(C)c2c(=O)n1CCc1ccccc1)C(=O)N1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C29H38N4O3S2/c1-7-22(26(34)32-16-18(2)15-19(3)17-32)37-29-30-25-23(20(4)24(38-25)28(36)31(5)6)27(35)33(29)14-13-21-11-9-8-10-12-21/h8-12,18-19,22H,7,13-17H2,1-6H3/t18-,19-,22+/m1/s1
InChIKeyNJZBBXHGTIDSGP-KNKQGSTJSA-N
MW554.78 g/mol
LogP5.09
Rot. Bonds8

About 2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide

2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 99736478) has the molecular formula C29H38N4O3S2 and a molecular weight of 554.78 g/mol. Its IUPAC name is 2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID99736478
Molecular FormulaC29H38N4O3S2
Molecular Weight554.78 g/mol
Exact Mass554.24
IUPAC Name2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC[C@H](Sc1nc2sc(C(=O)N(C)C)c(C)c2c(=O)n1CCc1ccccc1)C(=O)N1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C29H38N4O3S2/c1-7-22(26(34)32-16-18(2)15-19(3)17-32)37-29-30-25-23(20(4)24(38-25)28(36)31(5)6)27(35)33(29)14-13-21-11-9-8-10-12-21/h8-12,18-19,22H,7,13-17H2,1-6H3/t18-,19-,22+/m1/s1
InChIKeyNJZBBXHGTIDSGP-KNKQGSTJSA-N
XLogP5.09
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 99736478) is 2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide is CC[C@H](Sc1nc2sc(C(=O)N(C)C)c(C)c2c(=O)n1CCc1ccccc1)C(=O)N1C[C@H](C)C[C@@H](C)C1.
What is the InChIKey of 2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is NJZBBXHGTIDSGP-KNKQGSTJSA-N. The full InChI is InChI=1S/C29H38N4O3S2/c1-7-22(26(34)32-16-18(2)15-19(3)17-32)37-29-30-25-23(20(4)24(38-25)28(36)31(5)6)27(35)33(29)14-13-21-11-9-8-10-12-21/h8-12,18-19,22H,7,13-17H2,1-6H3/t18-,19-,22+/m1/s1.
What are the key properties of 2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 554.78 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]sulfanyl-N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 99736478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).