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

C20H22N4O2S2 — CID 97161749

IUPAC2-[[(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
SMILESCC1=C[C@@H]2C(=O)NC(CSCC(=O)NCCc3c[nH]c4ccccc34)=N[C@@H]2S1
InChIInChI=1S/C20H22N4O2S2/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/h2-5,8-9,15,20,22H,6-7,10-11H2,1H3,(H,21,25)(H,23,24,26)/t15-,20-/m1/s1
InChIKeyZOLSLKQDZICHRO-FOIQADDNSA-N
MW414.56 g/mol
LogP2.68
Rot. Bonds7

About 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

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 (PubChem CID 97161749) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID97161749
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Name2-[[(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
SMILESCC1=C[C@@H]2C(=O)NC(CSCC(=O)NCCc3c[nH]c4ccccc34)=N[C@@H]2S1
InChIInChI=1S/C20H22N4O2S2/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/h2-5,8-9,15,20,22H,6-7,10-11H2,1H3,(H,21,25)(H,23,24,26)/t15-,20-/m1/s1
InChIKeyZOLSLKQDZICHRO-FOIQADDNSA-N
XLogP2.68
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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CID 51048465
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N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethylamino)acetamide
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C[C@@H]2C(=O)NC(CSCC(=O)NCCc3c[nH]c4ccccc34)=N[C@@H]2S1.
What is the InChIKey of 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?
The InChIKey is ZOLSLKQDZICHRO-FOIQADDNSA-N. The full InChI is InChI=1S/C20H22N4O2S2/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/h2-5,8-9,15,20,22H,6-7,10-11H2,1H3,(H,21,25)(H,23,24,26)/t15-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 414.56 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97161749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).