N-[2-(1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

C20H20N4O2S2 — CID 51048465

IUPACN-[2-(1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESCc1cc2c(=O)[nH]c(CSCC(=O)NCCc3c[nH]c4ccccc34)nc2s1
InChIInChI=1S/C20H20N4O2S2/c1-12-8-15-19(26)23-17(24-20(15)28-12)10-27-11-18(25)21-7-6-13-9-22-16-5-3-2-4-14(13)16/h2-5,8-9,22H,6-7,10-11H2,1H3,(H,21,25)(H,23,24,26)
InChIKeyBZOUVFODRNIBEA-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.37
Rot. Bonds7

About N-[2-(1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

N-[2-(1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (PubChem CID 51048465) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
PubChem CID51048465
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESCc1cc2c(=O)[nH]c(CSCC(=O)NCCc3c[nH]c4ccccc34)nc2s1
InChIInChI=1S/C20H20N4O2S2/c1-12-8-15-19(26)23-17(24-20(15)28-12)10-27-11-18(25)21-7-6-13-9-22-16-5-3-2-4-14(13)16/h2-5,8-9,22H,6-7,10-11H2,1H3,(H,21,25)(H,23,24,26)
InChIKeyBZOUVFODRNIBEA-UHFFFAOYSA-N
XLogP3.37
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 30284047
2-(2-aminoethylsulfanyl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 84553422
methyl 3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylpropanoate
CID 9344556
methyl 4-[[2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]benzoate
CID 51048499
2-[[(4aR,7aR)-6-methyl-4-oxo-4a,7a-dihydro-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 97161749
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 51043447
2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 46699818
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
2-(3-ethylquinolin-2-yl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4125256
N-[2-(1H-indol-3-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 2450567
N-[2-(1H-indol-3-yl)ethyl]-5-methyl-1,2-thiazole-3-carboxamide
CID 84576677
N-[2-(1H-indol-3-yl)ethyl]-2,4,6-trimethylpyrimidine-5-carboxamide
CID 110853427

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (CID 51048465) is N-[2-(1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is Cc1cc2c(=O)[nH]c(CSCC(=O)NCCc3c[nH]c4ccccc34)nc2s1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The InChIKey is BZOUVFODRNIBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c1-12-8-15-19(26)23-17(24-20(15)28-12)10-27-11-18(25)21-7-6-13-9-22-16-5-3-2-4-14(13)16/h2-5,8-9,22H,6-7,10-11H2,1H3,(H,21,25)(H,23,24,26).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
N-[2-(1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide has a molecular weight of 412.54 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 51048465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).