2-(1-adamantyl)-N-[4-(7-imino-4,6-dioxo-2-phenylthieno[3,2-c]pyridin-5-yl)butyl]acetamide

C29H33N3O3S — CID 164621699

IUPAC2-(1-adamantyl)-N-[4-(7-imino-4,6-dioxo-2-phenylthieno[3,2-c]pyridin-5-yl)butyl]acetamide
SMILES[H]/N=C1/C(=O)N(CCCCNC(=O)CC23CC4CC(CC(C4)C2)C3)C(=O)c2cc(-c3ccccc3)sc21
InChIInChI=1S/C29H33N3O3S/c30-25-26-22(13-23(36-26)21-6-2-1-3-7-21)27(34)32(28(25)35)9-5-4-8-31-24(33)17-29-14-18-10-19(15-29)12-20(11-18)16-29/h1-3,6-7,13,18-20,30H,4-5,8-12,14-17H2,(H,31,33)/b30-25+
InChIKeyUPQGVVMSPGPEKY-QCWLDUFUSA-N
MW503.67 g/mol
LogP5.27
Rot. Bonds8

About 2-(1-adamantyl)-N-[4-(7-imino-4,6-dioxo-2-phenylthieno[3,2-c]pyridin-5-yl)butyl]acetamide

2-(1-adamantyl)-N-[4-(7-imino-4,6-dioxo-2-phenylthieno[3,2-c]pyridin-5-yl)butyl]acetamide (PubChem CID 164621699) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[4-(7-imino-4,6-dioxo-2-phenylthieno[3,2-c]pyridin-5-yl)butyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[4-(7-imino-4,6-dioxo-2-phenylthieno[3,2-c]pyridin-5-yl)butyl]acetamide
PubChem CID164621699
Molecular FormulaC29H33N3O3S
Molecular Weight503.67 g/mol
Exact Mass503.22
IUPAC Name2-(1-adamantyl)-N-[4-(7-imino-4,6-dioxo-2-phenylthieno[3,2-c]pyridin-5-yl)butyl]acetamide
SMILES[H]/N=C1/C(=O)N(CCCCNC(=O)CC23CC4CC(CC(C4)C2)C3)C(=O)c2cc(-c3ccccc3)sc21
InChIInChI=1S/C29H33N3O3S/c30-25-26-22(13-23(36-26)21-6-2-1-3-7-21)27(34)32(28(25)35)9-5-4-8-31-24(33)17-29-14-18-10-19(15-29)12-20(11-18)16-29/h1-3,6-7,13,18-20,30H,4-5,8-12,14-17H2,(H,31,33)/b30-25+
InChIKeyUPQGVVMSPGPEKY-QCWLDUFUSA-N
XLogP5.27
TPSA90.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[4-(7-imino-4,6-dioxo-2-phenylthieno[3,2-c]pyridin-5-yl)butyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[4-(7-imino-4,6-dioxo-2-phenylthieno[3,2-c]pyridin-5-yl)butyl]acetamide (CID 164621699) is 2-(1-adamantyl)-N-[4-(7-imino-4,6-dioxo-2-phenylthieno[3,2-c]pyridin-5-yl)butyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[4-(7-imino-4,6-dioxo-2-phenylthieno[3,2-c]pyridin-5-yl)butyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[4-(7-imino-4,6-dioxo-2-phenylthieno[3,2-c]pyridin-5-yl)butyl]acetamide is [H]/N=C1/C(=O)N(CCCCNC(=O)CC23CC4CC(CC(C4)C2)C3)C(=O)c2cc(-c3ccccc3)sc21.
What is the InChIKey of 2-(1-adamantyl)-N-[4-(7-imino-4,6-dioxo-2-phenylthieno[3,2-c]pyridin-5-yl)butyl]acetamide?
The InChIKey is UPQGVVMSPGPEKY-QCWLDUFUSA-N. The full InChI is InChI=1S/C29H33N3O3S/c30-25-26-22(13-23(36-26)21-6-2-1-3-7-21)27(34)32(28(25)35)9-5-4-8-31-24(33)17-29-14-18-10-19(15-29)12-20(11-18)16-29/h1-3,6-7,13,18-20,30H,4-5,8-12,14-17H2,(H,31,33)/b30-25+.
What are the key properties of 2-(1-adamantyl)-N-[4-(7-imino-4,6-dioxo-2-phenylthieno[3,2-c]pyridin-5-yl)butyl]acetamide?
2-(1-adamantyl)-N-[4-(7-imino-4,6-dioxo-2-phenylthieno[3,2-c]pyridin-5-yl)butyl]acetamide has a molecular weight of 503.67 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[4-(7-imino-4,6-dioxo-2-phenylthieno[3,2-c]pyridin-5-yl)butyl]acetamide is sourced from PubChem (CID 164621699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).