2-[4-[(7-tert-butyl-5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-7,10-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide

C37H56N8O4S — CID 166125365

IUPAC2-[4-[(7-tert-butyl-5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-7,10-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(CC(=O)NCC)CCN(Cc2ccc3c(=O)c4cc(C(C)(C)C)ccc4sc3n2)CCN(CC(=O)NCC)CC1
InChIInChI=1S/C37H56N8O4S/c1-7-38-32(46)24-43-16-14-42(15-17-44(25-33(47)39-8-2)19-21-45(20-18-43)26-34(48)40-9-3)23-28-11-12-29-35(49)30-22-27(37(4,5)6)10-13-31(30)50-36(29)41-28/h10-13,22H,7-9,14-21,23-26H2,1-6H3,(H,38,46)(H,39,47)(H,40,48)
InChIKeyHYTOCBGYVHFXNM-UHFFFAOYSA-N
MW708.97 g/mol
LogP2.24
Rot. Bonds11

About 2-[4-[(7-tert-butyl-5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-7,10-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide

2-[4-[(7-tert-butyl-5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-7,10-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide (PubChem CID 166125365) has the molecular formula C37H56N8O4S and a molecular weight of 708.97 g/mol. Its IUPAC name is 2-[4-[(7-tert-butyl-5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-7,10-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[(7-tert-butyl-5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-7,10-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide
PubChem CID166125365
Molecular FormulaC37H56N8O4S
Molecular Weight708.97 g/mol
Exact Mass708.41
IUPAC Name2-[4-[(7-tert-butyl-5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-7,10-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(CC(=O)NCC)CCN(Cc2ccc3c(=O)c4cc(C(C)(C)C)ccc4sc3n2)CCN(CC(=O)NCC)CC1
InChIInChI=1S/C37H56N8O4S/c1-7-38-32(46)24-43-16-14-42(15-17-44(25-33(47)39-8-2)19-21-45(20-18-43)26-34(48)40-9-3)23-28-11-12-29-35(49)30-22-27(37(4,5)6)10-13-31(30)50-36(29)41-28/h10-13,22H,7-9,14-21,23-26H2,1-6H3,(H,38,46)(H,39,47)(H,40,48)
InChIKeyHYTOCBGYVHFXNM-UHFFFAOYSA-N
XLogP2.24
TPSA130.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.97
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[4-[(7-tert-butyl-5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-7,10-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide with MolForge

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Related Compounds

(2S)-2-[[2-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-[(5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoic acid
CID 90253017
N-ethyl-2-[4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl]acetamide
CID 77084591
2-[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-N-ethylacetamide
CID 56897958
N-ethyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 165433778
N-ethyl-2-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 110007949
N-ethyl-2-[[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetyl]amino]acetamide
CID 8861904
ethyl (2S)-2-[[2-[4-[[1-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)pyrazol-3-yl]methyl]-7,10-bis[2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-phenylpropanoate
CID 102161687
N-ethyl-2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]acetamide
CID 39722178
2-tert-butylthioxanthen-9-one
CID 15593710
2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide
CID 133351609
2-[4-[6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methylpurin-2-yl]piperazin-1-yl]-N-ethylacetamide
CID 58464179
N-ethyl-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 39569178

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-tert-butyl-5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-7,10-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[4-[(7-tert-butyl-5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-7,10-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide (CID 166125365) is 2-[4-[(7-tert-butyl-5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-7,10-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[(7-tert-butyl-5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-7,10-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[4-[(7-tert-butyl-5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-7,10-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide is CCNC(=O)CN1CCN(CC(=O)NCC)CCN(Cc2ccc3c(=O)c4cc(C(C)(C)C)ccc4sc3n2)CCN(CC(=O)NCC)CC1.
What is the InChIKey of 2-[4-[(7-tert-butyl-5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-7,10-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide?
The InChIKey is HYTOCBGYVHFXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N8O4S/c1-7-38-32(46)24-43-16-14-42(15-17-44(25-33(47)39-8-2)19-21-45(20-18-43)26-34(48)40-9-3)23-28-11-12-29-35(49)30-22-27(37(4,5)6)10-13-31(30)50-36(29)41-28/h10-13,22H,7-9,14-21,23-26H2,1-6H3,(H,38,46)(H,39,47)(H,40,48).
What are the key properties of 2-[4-[(7-tert-butyl-5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-7,10-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide?
2-[4-[(7-tert-butyl-5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-7,10-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide has a molecular weight of 708.97 g/mol, XLogP of 2.24, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-tert-butyl-5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-7,10-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide is sourced from PubChem (CID 166125365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).