N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide

C29H25ClN6O2S — CID 166379768

IUPACN-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide
SMILESCc1nc(NCC(=O)Nc2cccc(CNC(=O)Nc3ccccc3Cl)c2)c2cc(-c3ccccc3)sc2n1
InChIInChI=1S/C29H25ClN6O2S/c1-18-33-27(22-15-25(39-28(22)34-18)20-9-3-2-4-10-20)31-17-26(37)35-21-11-7-8-19(14-21)16-32-29(38)36-24-13-6-5-12-23(24)30/h2-15H,16-17H2,1H3,(H,35,37)(H,31,33,34)(H2,32,36,38)
InChIKeyBRUZMGSFLGZSET-UHFFFAOYSA-N
MW557.08 g/mol
LogP6.69
Rot. Bonds8

About N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide

N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide (PubChem CID 166379768) has the molecular formula C29H25ClN6O2S and a molecular weight of 557.08 g/mol. Its IUPAC name is N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide.

Molecular Properties

Compound NameN-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide
PubChem CID166379768
Molecular FormulaC29H25ClN6O2S
Molecular Weight557.08 g/mol
Exact Mass556.14
IUPAC NameN-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide
SMILESCc1nc(NCC(=O)Nc2cccc(CNC(=O)Nc3ccccc3Cl)c2)c2cc(-c3ccccc3)sc2n1
InChIInChI=1S/C29H25ClN6O2S/c1-18-33-27(22-15-25(39-28(22)34-18)20-9-3-2-4-10-20)31-17-26(37)35-21-11-7-8-19(14-21)16-32-29(38)36-24-13-6-5-12-23(24)30/h2-15H,16-17H2,1H3,(H,35,37)(H,31,33,34)(H2,32,36,38)
InChIKeyBRUZMGSFLGZSET-UHFFFAOYSA-N
XLogP6.69
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.08
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-chloroanilino)-N-[[3-[[2-(2-chloroanilino)acetyl]amino]phenyl]methyl]acetamide
CID 51132431
5-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentanamide
CID 75399999
N-[(4-chlorophenyl)methyl]-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide
CID 39085196
(2S)-2-amino-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-4-methylpentanamide
CID 119805291
N-[3-[[[2-(2-chloroanilino)acetyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 29450444
N-(3,4-dichlorophenyl)-2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23409533
N-(butan-2-ylideneamino)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 4640728
N-[3-[[2-(2-chloroanilino)-2-oxoethyl]amino]phenyl]propanamide
CID 54833047
N-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46269491
1-(2-chlorophenyl)-3-[(3-ethoxyphenyl)methyl]urea
CID 51046185
3-methyl-2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]butanamide
CID 133416689
1-(2,4-dichlorophenyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]urea
CID 90546628

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide?
The IUPAC name of N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide (CID 166379768) is N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide.
What is the SMILES notation for N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide?
The canonical SMILES for N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide is Cc1nc(NCC(=O)Nc2cccc(CNC(=O)Nc3ccccc3Cl)c2)c2cc(-c3ccccc3)sc2n1.
What is the InChIKey of N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide?
The InChIKey is BRUZMGSFLGZSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN6O2S/c1-18-33-27(22-15-25(39-28(22)34-18)20-9-3-2-4-10-20)31-17-26(37)35-21-11-7-8-19(14-21)16-32-29(38)36-24-13-6-5-12-23(24)30/h2-15H,16-17H2,1H3,(H,35,37)(H,31,33,34)(H2,32,36,38).
What are the key properties of N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide?
N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide has a molecular weight of 557.08 g/mol, XLogP of 6.69, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide is sourced from PubChem (CID 166379768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).